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Fundamentals of complex, multi-cpomponent metallic alloys
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Details of project |
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Identifier |
![](img/space.gif) 109570 |
Type |
K |
Principal investigator |
Vitos, Levente |
Title in Hungarian |
Komplex, többkomponensű fémötvözetek alapkérdései |
Title in English |
Fundamentals of complex, multi-cpomponent metallic alloys |
Keywords in Hungarian |
első elveken alapuló számolások, mechanikai és mágneses tulajdonságok, nagyentrópiás ötvözetek |
Keywords in English |
ab initio calculations, mechanical and magnetic properties, high entropy alloys |
Discipline |
Material Science and Technology (physics) (Council of Physical Sciences) | 50 % | Ortelius classification: Computer technology | Solid-state Physics (Council of Physical Sciences) | 50 % | Ortelius classification: Solid state physics |
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Panel |
Physics 1 |
Department or equivalent |
Theoretical Solid State Physics Department (Wigner Research Centre for Physics) |
Participants |
Dézsi, István Fazakas, Éva Káli, György Kamasa, Pawel Kovács, György Maksa, Zsolt Molnár, Dávid NGUYEN, QUANG CHINH Pogány, Lajos Révész, Ádám Újfalussy, Balázs Varga, Lajos Károly Vida, Ádám
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Starting date |
2013-09-01 |
Closing date |
2018-08-31 |
Funding (in million HUF) |
42.329 |
FTE (full time equivalent) |
25.71 |
state |
closed project |
Summary in Hungarian A kutatás összefoglalója, célkitűzései szakemberek számára Itt írja le a kutatás fő célkitűzéseit a témában jártas szakember számára. Elektronszerkezeti és kötési energia számolásokat fogunk folytatni a vezető kutató által kidolgozott, első elvekből kiinduló, exakt maffin –tin orbitálok (EMTO) módszerére és a koherens potencial közelítésre (CPA) alapozva, úgy, hogy egy átlag kristályrácsot tételezünk fel. Elsőnek a késői átmeneti 3d fémekre alapozott FeCrNiCoCu összetételű, egyfázisú ötvözet mechanikai és mágneses tulajdonságait számoljuk ki és vetjük össze a kísérleti adatokkal. Majd alkalmazzuk az EMTO-CPA számolásokat a Ti-nal és Al-al dópolt FeCrNiCoCuTix (x = 0, 0.5, 1) és FeCrNiCoCuAlx (x = 0, 0.5, 1) ötvözet rendszerekre, követve a fázisátalakulások bekövetkeztét az atlag elektronszám függvényében. A kutatásokat kiterjesztjük a korai átmeneti 3d -4d és 5d, magas olvadáspontú fémötvözetekre, keresve a nagyszilárdságú, magashőmérsékletű és korrozióálló ötvözeteket. Az elmélet által megjósolt tulajdonságokat az általunk előállított mintákon ellenőrizzük. A mintákat indukciós öntéssel, olvadékból való gyorshűtéssel és mechanikai ötvözéssel állítjuk elő. Tanulmányozzuk a szerkezetet Röntgen, neutron diffrakcióval, Mössbauer spektroszkópiával, transzmissziós és pásztázó elektron mikroszkóppal, valamint a mechanikai (mikrokeménység, nyomás és húzás igénybevétel) és fizikai (elektromos transzport és mágneses ) tulajdonságokat. Ionsugaras maratással kialakított mikronos oszlopocskákon tanulmányozzuk a feszültség-deformáció görbét a csúszási síkokat és a törési folyamatot. Végül a nagyentrópiás ötvözetek különböző szerkezeti anyagként történő alkalmazási lehetőségeit tekintjük át.
Mi a kutatás alapkérdése? Ebben a részben írja le röviden, hogy mi a kutatás segítségével megválaszolni kívánt probléma, mi a kutatás kiinduló hipotézise, milyen kérdéseket válaszolnak meg a kísérletek. Az anyagtudomány szempontjából alapkérdés, hogy találjunk egy szabályt vagy egy útmutató modellt az egy-fázisú nagyentrópiás ötvözetek készítésére, mert csak ezeket lehet tárgyalni ab initio számolásokkal. Elméleti szempontból definiálni kell egy átlagos kristályszerkezetet abból a célból, hogy az elektronszerkezetet számolhassuk a sűrűségfunkciónál elmélet keretében az exakt muffin-tin modell vezető kutató által megvalósított módszertana szerint. A cél az, hogy megértsük az elektronszerkezetet és a rugalmas tulajdonságokat ab initio számolások alapján, és ezeket felhasználva tervezzük meg a magas hőmérsékleten is alkalmazható többkomponensű, nagyentrópiás ötvözeteket. Ezen túlmenően, az összetétel és előállítási paramétereket összefüggésbe hozzuk a mechanikai és fizikai tulajdonságokkal, hogy kiválasszuk az adott alkalmazáshoz megfelelő ötvözetet.
Mi a kutatás jelentősége? Röviden írja le, milyen új perspektívát nyitnak az alapkutatásban az elért eredmények, milyen társadalmi hasznosíthatóságnak teremtik meg a tudományos alapját. Mutassa be, hogy a megpályázott kutatási területen lévő hazai és a nemzetközi versenytársaihoz képest melyek az egyediségei és erősségei a pályázatának! Manapság még hiányzik a számítógépes anyagtudományban a többkomponensű, nagyentrópiás egyfázisú ötvözetek tárgyalása. A tulajdonságok megértése atomi szinten, első elvekből, hasznos adatokat szolgáltathat a szerkezeti célokra alkalmazható többkomponensű ötvözetek kifejlesztéséhez. A kémiailag rendezetlen, nagyentrópiás ötvözetekben még nem értelmezték a képlékeny alakváltozást a díszlokációk mozgására alapozva. Hiányzik továbbá az irodalomban egy útmutató az összetétel megválasztására az egyfázisú többkomponensű kristályos ötvözetek öntészeti előállítására, valamint annak a megértése, hogy mikor alakul ki szilárd oldat, amorf fázis vagy intermetallikus vegyület a többkomponensű ötvözetekben. A különböző előállítási módszerek összehasonlítása elősegíti a szerkezet-tulajdonság összefüggés megértését ezekben az új ötvözetekben, ahol a szemcseméretet a nanométertől a milliméteres méretekig változtathatjuk utólagos hőkezelésekkel. Ellenőrizzük az a feltevésünket, hogy egy-fázisú nagyentrópiás ötvözet akkor keletkezik, ha az alkotó elemek közel azonos méretűek, kicsi a keveredési entalpia és a legkevesebb intermetallikus vegyület fázis szerepel a fázis diagramjukban. Az egy-fázist alkotó nagyentrópiás ötvözethez további elemeket adagolva hangolhatjuk a szerkezetet az egy-fázisútól a kettő vagy háromfázisú szerkezet felé, hogy ez által növeljük a szilárdságot a képlékenység rovására. Ilyenformán a tulajdonságokat optimalizálhatjuk egy adott alkalmazás számára, mint a magashőmérsékletű fúrófej, vagy a neutron besugárzásra ellenálló atomerőmű reaktor tartály számára. A jelenleg ismert összetételek általában a késői átmeneti fémeket tartalmazzák, amit Al-mal és Ti-nal dópoltak. Tervezzük hőálló (korai átmeneti fémek) ötvözését magashőmérsékletű, nagyentrópiás ötvözet létrehozása céljából valamint könnyű, sp, elemekből álló ötvözetek vizsgálatát is.
A kutatás összefoglalója, célkitűzései laikusok számára Ebben a fejezetben írja le a kutatás fő célkitűzéseit alapműveltséggel rendelkező laikusok számára. Ez az összefoglaló a döntéshozók, a média, illetve az érdeklődők tájékoztatása szempontjából különösen fontos az NKFI Hivatal számára. A kutatás fő célja, hogy megtervezzük és optimalizáljuk azt az új, többkomponensű, szívós és magas hőmérsékleten is szilárd ötvözetet, amely szerkezeti anyagként használható extrém környezeti feltételek mellett, ahol ellenáll a korróziónak és a neutron besugárzásnak. A kiválasztott többkomponensű, nagyentrópiájú ötvözetcsalád egy évezredes problémának jelenti a megoldását, mert egyidejűleg teljesíti az eddig egymásnak ellentmondó feltételeket: a szívósságot és a szilárdságot. A téma 2004-ben kezdődött és olcsó megoldást kínál olyan ipari alkalmazásokra, ahol nem túl magas a hőmérséklet (600-700 oC, kisebb, mint a drága szuperötvözetek esetében). Ugyanakkor jó képlékenységet mutatnak 10-20 %-os deformációig (ami kisebb, mint a szuperplasztikus anyagoké), mint például a fúrófejek és a neutronsugárzásnak ellenálló reaktor tartályok, stb. Tervezzük ezen ötvözeteknek a kísérleti, valamint a számítógépes, kvantumechanikai tanulmányozását és a projekt végére néhány összetételt és előállítási módot adunk meg, amelyek alkalmasak további fejlesztésre nagyobb mennyiségben. Például, precíziós öntéssel szerszámok készíthetők Bicskén a Magyarmet kft-ben, egy magyarországi középvállalatban.
| Summary Summary of the research and its aims for experts Describe the major aims of the research for experts. The electronic structure and total energy calculations in this proposal are based on a first principle exact muffin-tin orbital (EMTO) method in combination with the coherent potential approximation (CPA) (introduced in the literature by the principal investigator) by considering an average crystalline structure. First, a combination of late transition 3d elements is considered with equi-molar concentration (FeCrNiCoCu). The mechanical and magnetic properties of this single phase alloy will be calculated and compared with the experimental results. Later on the EMTO-CPA calculations will be extended to alloy systems doped with Ti and Al, FeCrNiCoCuTix (x = 0, 0.5, 1) and FeCrNiCoCuAlx (x = 0, 0.5, 1), following the fcc-bcc phase transformation as a function of average electron number. The calculations will be extended to the early transition element combination of 3d, 4d and 5d refractory elements, looking for high strength, high temperature and corrosion resistant high technology alloys. The predictions of the calculations will be checked on home made samples. The samples will be prepared by induction melting, rapidly quenching from the melt and mechanical alloying. The structure will be investigated by X-ray and neutron diffraction, Mossbauer spectroscopy and electron microscopy. Microhardness, tensile and compressive stress-strain curve, electrical transport and magnetic properties will be investigated. The micromechanical behavior (elastic deformation and subsequent cleavage and fracture) will be studied on pillars fabricated by focused ion beam milling and tested using a nanoindenter with a flat tip. Finally, the various application fields will be surveyed.
What is the major research question? Describe here briefly the problem to be solved by the research, the starting hypothesis, and the questions addressed by the experiments. From materials science point of view, the research question is to find a rule and a model to prepare single-phase multicomponent, high-entropy alloys (HEA) treatable by ab initio calculations. The question from theoretical point of view is to define an average crystalline structure in order to treat the electronic structure within the density-functional theory using exact muffin-tin orbital method and full charge density technique implemented by the principal investigator (PI). The scope is to understand the electronic structure and elastic properties by ab-initio calculations and to design compositions for high-temperature applications. Furthermore, the composition and preparation parameters will be correlated with the mechanical and physical properties in order to select the proper high-entropy alloys for various applications.
What is the significance of the research? Describe the new perspectives opened by the results achieved, including the scientific basics of potential societal applications. Please describe the unique strengths of your proposal in comparison to your domestic and international competitors in the given field. Today, a proper treatment of the multicomponent high-entropy alloys is still missing in computational materials science even for a single-phase alloy. Explaining the properties at the atomic level using a first-principle theory helps to predict useful quantitative and qualitative data for the development of structural high-entropy alloys. Understanding the plastic deformation by dislocation movement in these multicomponent extended solid solutions is in itself a challenging problem not yet solved in the literature. A guide for preparation of single-phase multicomponent crystalline alloys is also missing in the literature together with the understanding of the interplay between the solid solution, amorphous and intermetallic compound phases in a multicomponent system. Comparison of three different preparation techniques: casting, melt spinning and mechanical alloying will help to understand the structure–property relationship of these new alloys where the grain diameter can be varied by subsequent heat treatment from nano- to millimeter sizes. It is just our conjecture that single-phase high-entropy alloys, generally, consist of elements showing the smallest heat of mixing, smallest atomic size mismatch and the smallest number of possible intermetallic compounds in the phase diagram. Adding further elements, one can tune the structure from one-phase to two-phase structure and increasing the strength at the expense of ductility. In this way, the properties can be optimized for a given application like high-temperature drilling head or neutron irradiation resistant alloy for the vessel of new-generation atomic reactors. The majority of compositions published so far consist of the late transition elements eventually doped with Al and Ti. We plan to prepare refractory alloys from early transition elements and light HEA alloys from sp elements as well.
Summary and aims of the research for the public Describe here the major aims of the research for an audience with average background information. This summary is especially important for NRDI Office in order to inform decision-makers, media, and others. The main aim of the project is the design, development and optimization of a new high-strength, high-temperature and ductile multicomponent metallic alloy for structural applications in harsh environmental conditions where the material should withstand to corrosion and neutron irradiation. The selected multicomponent high entropy alloys (HEA) represent a solution for an age-old problem: combination of high strength and high ductility of metallic alloys. Started in 2004, this new class of alloys seems to promise a low-cost solution for many applications where the high strength at moderately high temperatures (600-700 oC, smaller than the working temperature of expensive superalloys) and good ductility (strain up to 10-20 %, smaller than that of the superplastic alloys) are sufficient for several industrial applications like high-temperature drilling head, neutron-irradiation resistant nuclear reactor vessel, etc. We intend to prepare and study such HEA alloys experimentally and by computational quantum mechanics and at the end of the project, several prototype of alloy compositions will be presented worth for further investigations for scaling up. Production of tools by precision casting of such alloys can be easily performed in Hungarian SME‘s, like Magyarmet Kft., Bicske.
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List of publications |
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Zhihua Dong, Wei Li, Dengfu Chen, Stephan Schönecker, Mujun Long, and Levente Vitos: Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe, Physical Review B 95, 054426 (2017)., 2017 | Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Levente Vitos, and Börje Johansson: Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations, Physical Review B 95, 024203 (2017), 2017 | Wenyue Zhao, Wei Li, Zhimei Sun, Shengkai Gong, Levente Vitos: Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations, Materials & Design 124, 100-107 (2017)., 2017 | Song Lu, Krisztina Kádas, Hualei Zhang, Yanzhong Tian, Se Kyun Kwon, Kalevi Kokko, Qing-Miao Hu, Staffan Hertzman, Levente Vitos: Stacking fault energy of C-alloyed steels: the effect of magnetism, Acta Materialia 122, 72-81 (2017)., 2017 | Shuo Huang, Xiaoqing Li, He Huang, Erik Holmstrom, Levente Vitos: Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle, Materials Chemistry and Physics, https://doi.org/10.1016/j.matchemphys.2017.08.061, 2017, 2017 | Shuo Huang, Ádám Vida, Wei Li, Dávid Molnár, Se Kyun Kwon, Erik Holmström, Béla Varga, Lajos Károly Varga, and Levente Vitos: Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment, Appl. Phys. Lett. 110, 241902 (2017)., 2017 | Shuo Huang, Ádám Vida, Anita Heczel, Erik Holmström, and Levente Vitos: Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory, JOM, The Journal of The Minerals, Metals & Materials Society (TMS), https://doi.org/10.1007/s11837-017-2565-6, 2017, 2017 | Raquel Lizárraga, Fan Pan and Lars Bergqvist, Erik Holmström, Zsolt Gercsi and Levente Vitos: First Principles Theory of the hcp-fcc Phase Transition in Cobalt, Scientific Reports 7, 3778 (2017)., 2017 | Li-Yun Tian, Raquel Lizárraga, Henrik Larsson, Erik Holmström, Levente Vitos: A first principles study of the stacking fault energies for fcc Co-based binary alloys, Acta Materialia 136, 215-223 (2017)., 2017 | Li-Yun Tian, Li-Hua Ye, Qing-Miao Hu, Song Lu, Jijun Zhao, Levente Vitos: CPA descriptions of random Cu-Au alloys in comparison with SQS approach, Computational Materials Science 128, 302-309 (2017)., 2017 | Li-Yun Tian, Gui-Sheng Wang, Joshua S. Harris, Douglas L. Irving, Ji-Jun Zhao, Levente Vitos: Alloying effect on the elastic properties of refractory high-entropy alloys, Materials & Design 114, 243-252 (2017)., 2017 | Jee-Yong Lee, Yang Mo Koo, Song Lu, Levente Vitos, and Se Kyun Kwon: The behavior of stacking fault energy upon interstitial alloying, Scientific Reports 7, 11074 (2017)., 2017 | Hongquan Song, Fuyang Tian, Qing-Miao Hu, Levente Vitos, Yangdong Wang, Jiang Shen, Nanxian Chen: Local lattice distortion in high-entropy alloys, Physical Review Materials 1, 023404 (2017)., 2017 | Fuyang Tian, Lajos Karoly Varga, and Levente Vitos: Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations, Intermetallics 83, 9-16 (2017)., 2017 | A. Ostlin, L. Vitos, and L. Chioncel: Analytic continuation-free Green's function approach to correlated electronic structure calculations, Physical Review B 96, 125156 (2017)., 2017 | A. Vida, A. Heczel, and L. K. Varga: Microstructures and transition from brittle to ductile behavior of NiFeCrMoW High Entropy Alloys, Mater. Lett., 195, 14–17, 2017, 2017 | F. Y. Tian, Y. Wang, D. L. Irving, and L. Vitos: Applications of Coherent Potential Approximation to HEAs, In High-Entropy Alloys: Fundamentals and Applications, Eds. M. C. Gao, J. W. Yeh, P. K. Liaw, and Y. Zhang, Springer International Publishing, Cham, Switzerland ISBN: 978, 2016 | Shuo Huang, He Huang, Wei Li, Dongyoo Kim, Song Lu, Xiaoqing Li, Erik Holmstrom, Se Kyun Kwon and Levente Vitos,: Twinning in metastable high-entropy alloys, Nature Communications 9, 2381 (2018)., 2018 | Shuo Huang, Xiaoqing Li, He Huang, Erik Holmstrom, Levente Vitos,: Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle, Materials Chemistry and Physics 210, 37-42(2018)., 2018 | Erik Holmstrom, Raquel Lizarraga, David Linder, Armin Salmasi, Wei Wang, Huahai Mao, Bartek Kaplan, Huahai Mao, Henrik Larsson, and Levente Vitos,: A High Entropy Alloys: substituting for Cobalt in cutting edge technology, Applied Materials Today 12, 322-329 (2018)., 2018 | Adam Vida, Zsolt Maksa, David Molnar, Shuo Huang, Jozef Kovac, Lajos Karoly Varga, Levente Vitos, Chinh Quang Nguyen,: Evolution of the phase structure after different heat treat- ments in NiCoFeCrGa High Entropy Alloy, Journal of Alloys and Compounds 743, 234-239 (2018)., 2018 | He Huang, Xiaoqing Li, Zhihua Dong, Wei Li, Shuo Huang, Daqiao Meng, Xinchun Lai, Tianwei Liu, Shengfa Zhu, and Levente Vitos,: Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys, Acta Materialia 149, 388-396 (2018)., 2018 | Shuo Huang, Erik Holmstrom, Olle Eriksson and Levente Vitos: Mapping the magnetic transition temperatures for medium- and high-entropy alloys, Intermetallics 95, 80-84 (2018)., 2018 | Xiaoqing Li, Stephan Schonecker, Wei Li, Lajos K. Varga, Douglas Irving, and Levente Vitos: Tensile and shear loading of four fcc high-entropy alloys: a first-principles study, Physical Review B 97, 094102 (2018)., 2018 | Shuo Huang, Wei Li, Erik Holmstrom, and Levente Vitos,: Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys, Scientific Reports 8, 12576 (2018)., 2018 | J.-Y. Lee, M. P. J. Punkkinen, S. Schonecker, Z. Nabi, K. Kadas, V. Zolyomi, Y. M. Koo, Q.-M. Hu, R. Ahuja, B. Johansson, J. Kollar, L. Vitos, and S. K. Kwon,: The surface energy and stress of metals, Surface Science 674, 51-68 (2018)., 2018 | Xiaoqing Li, Douglas L. Irving, and Levente Vitos,: Micromechanical properties of polymorphic high-entropy alloys: a comparative first-principles investigation of the fcc and hcp phases, Scientific Reports 8, 11196 (2018)., 2018 | É. Fazakas, J. Q. Wang, V. Zadorozhnyy, D. V. Louzguine‐Luzgin, L. K. Varga: Microstructural evolution and corrosion behavior of Al25Ti25Ga25Be25 equi-molar composition alloy, Materials and Corrosion Volume 65, Issue 7, July 2014, Pages: 691–695, 2014 | Á. Révész, Á. Kis-Tóth, L.K. Varga, J.L. Lábár, T. Spassov: High glass forming ability correlated with microstructure and hydrogen storage properties of a Mg–Cu–Ag–Y glass, International Journal of Hydrogen Energy 39, 9230–9240 (2014), 2014 | É. Fazakas, V. Zadorozhnyy, L.K. Varga, A. Inoue, D.V. Louzguine-Luzgin, Fuyang Tian, L. Vitos: Experimental and theoretical study of Ti20Zr20Hf20Nb20X20 (X = V or Cr) refractory high-entropy alloys, Int. Journal of Refractory Metals and Hard Materials 47, 131–138 (2014), 2014 | Fuyang Tian, Lajos Karoly Varga, Nanxian Chen, Jiang Shen, Levente Vitos: Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys, Journal of Alloys and Compounds 599, 19-25 (2014); Featured Article, Advances in Engineering http://advanceseng.com/, 2014 | Fuyang Tian, Lorand Delczeg, Nanxian Chen, Lajos Karoly Varga, Jiang Shen, Levente Vitos: Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory, Physical Review B 88, 085128 (2013), 2013 | Fuyang Tian, Lajos Karoly Varga, Nanxian Chen, Lorand Delczeg, Levente Vitos: Ab initio investigation of high-entropy alloys of 3d elements, Physical Review. B 87, 075144 (2013), 2013 | J. H. Dai, Y. Song, W. Li, R. Yang, and L. Vitos: Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of Ti2448 alloy, Phys. Rev. B 89, 014103 (2014), 2014 | M. P. J. Punkkinen, K. Kokko, H. Levämäki, M. Ropo, L. Delczeg, H. L. Zhang, E. K. Delczeg-Czirjak, B. Johansson, and L. Vitos: Adhesion at the iron-chromium oxide interface from first-principles theory, Journal of Physics: Condensed Matter 25, 495501 (2013), 2013 | Minho Jo, Yang Mo Koo, Byeong-Joo Lee, Börje Johansson, Levente Vitos, and Se Kyun Kwon: Theory for Plasticity of Face-centered Cubic Metals, PNAS 111, 6560-6565 (2014), 2014 | B. Narisu, Gui-Sheng Wang, B. Johansson, and L. Vitos: Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys, Applied Physics Letters 103, 231903 (2013), 2013 | Wei Li, Song Lu, Se Kyun Kwon, Qing-Miao Hu, Börje Johansson, and Levente Vitos: Generalized stacking fault energies of alloys, Journal of Physics: Condensed Matter 26, 265005 (2014), 2014 | Guisheng Wang, Qing-Miao Hu, Kalevi Kokko, Börje Johansson and Levente Vitos: Ab initio investigation of the elastic properties of Ni3Fe, Physical Review B 88, 174205 (2013), 2013 | H. Levämäki, M.P.J. Punkkinen, K. Kokko, and L. Vitos: Flexibility of the quasi-non-uniform exchange-correlation approximation, Physical Review B 89, 115107 (2014), 2014 | Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Börje Johansson, and Levente Vitos: Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys, Physical Review B 90, 024201 (2014), 2014 | Hualei Zhang, Xiaoqing Li, Stephan Schönecker, Henrik Jesperson, Börje Johansson, and Levente Vitos: Anomalous elastic hardening in Fe-Co alloys at high temperature, Physical Review B 89, 184107 (2014), 2014 | Song Lu, Qing-Miao Hu, Marko P. J. Punkkinen, Börje Johansson, and Levente Vitos: Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface, Journal of Physics: Condensed Matter 26, 355001 (2014); Research highlights: Determination of the interfacial energies of fcc/bcc interfaces; Cover picture, 2014 | E. Airiskallio, E. Nurmi, I. J. Vaayrynen, and K. Kokko, M. Ropo, M. P. J. Punkkinen, B. Johansson, and L. Vitos: Magnetic origin of chemical balance in alloyed Fe-Cr stainless steels: first-principles and Ising model study, Computational Materials Science 92, 135-140 (2014)., 2014 | N. Al-Zoubi, X. Li, S. Schonecker, B. Johansson, L. Vitos,: Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: A first-principle study, Phys. Scr. 89, 125702 (2014)., 2014 | Qing-Miao Hu, Levente Vitos, Rui Yang: Theoretical investigation of the omega-related phases in TiAl-Nb/Mo alloys, Physical Review B 90, 054109 (2014)., 2014 | E. K. Delczeg-Czirjak, M. Pereiro, L. Bergqvist, Y. O. Kvashnin, Guijiang Li, L. Vitos, and O. Eriksson,: Origin of the magnetostructural coupling in FeMnP0.75Si0.25, Physical Review B 90, 214436 (2014)., 2014 | Dongyoo Kim, Jisang Hong, and Levente Vitos,: Epitaxial strain and composition dependent magnetic properties of MnxGa1-x alloys, Physical Review B 90, 144413 (2014)., 2014 | Peiyu Cao, Xiaodong Ni, Fuyang Tian, Lajos K. Varga and Levente Vitos,: Ab initio study of AlxMoNbTiV high-entropy alloys, J. Phys.: Condens. Matter 27, 075401 (2015)., 2015 | H. Levamaki, A. Nagy, K. Kokko, and L. Vitos,: Cusp relation for the Pauli potential, Physical Review A 90, 062515 (2014)., 2014 | Guijiang Li, Wei Li, Stephan Schnecker, Xiaoqing Li, Erna K. Delczeg-Czirjak, Yaroslav O. Kvashnin, Olle Eriksson, Borje Johansson and Levente Vitos,: Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy, Applied Physics Letters 105, 262405 (2014)., 2014 | Fuyang Tian Lajos K. Varga, Nanxian Chen, Jiang Shen, and Levente Vitos,: Empirical design of single phase high-entropy alloys with high hardness, Intermetallics 58, 1-6 (2015)., 2015 | Zhihua Dong Wei Li, Mujun Long, Lintao Gui, Dengfu Chen, Yunwei Huang, Levente Vitos,: Effect of Temperature Reversion on Hot Ductility and Flow Stress-strain Curves of C-Mn Continuously Cast Steels, Metallurgical and Materials Transaction B 10.1007/s11663-015-0349-3 (2015)., 2015 | Shuo Huang, Wei Li, Song Lu, Fuyang Tian, Jiang Shen, Nanxian Chen, Erik Holmstrom, and Levente Vitos,: Temperature dependent Stacking Fault Energy of FeCrCoNiMn High Entropy Alloy, Scripta Materialia 108, 44-47 (2015)., 2015 | Guisheng Wang, Stephan Schonecker, Staffan Hertzman, Qing-Miao Hu, Borje Johansson, Se Kyun Kwon and Levente Vitos,: Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe, Physical Review B 91, 224203 (2015)., 2015 | Stephan Schonecker, Xiaoqing Li, Klaus Koepernik, Borje Johansson, Levente Vitos, and Manuel Richter,: Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory, Royal Society of Chemistry (RSC) Advances 5, 69680 (2015)., 2015 | Xiaoqing Li, Fuyang Tian, Stephan Schonecker, Jijun Zhao, and Levente Vitos,: Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys, Scientific Report 5, 12334 (2015)., 2015 | Li-Yun Tian, Qing-Miao Hu, Rui Yang, Jijun Zhao, Borje Johansson, and Levente Vitos,: Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al, Journal of Physics: Condensed Matter 27, 315702 (2015)., 2015 | Hualei Zhang, Song Lu, Minna Zhou, Marko P. J. Punkkinen, Borje Johansson and Levente Vitos,: Ab initio determination of the elastic properties of ferromagnetic bcc Fe-Mn-Al alloys, Journal of Applied Physics in print (2015)., 2015 | Stephan Schonecker, Xiaoqing Li, Borje Johansson, Se Kyun Kwon, and Levente Vitos,: Thermal surface free energy and stress of iron, Scientific Report in print (2015)., 2015 | É. Fazakas, V. Zadorozhnyy, D.V. Louzguine-Luzgin: Effect of iron content on the structure and mechanical properties of Al25Ti25Ni25Cu25 and (AlTi)60-xNi20Cu20Fex (x=15, 20) high-entropy alloys, Applied Surface Science 358 (2015) 549–555, 2015 | Hualei Zhang, Song Lu, Minna Zhou, Marko P. J. Punkkinen, Borje Johansson and Levente Vitos: Ab initio determination of the elastic properties of ferromagnetic bcc Fe-Mn-Al alloys, Journal of Applied Physics 118, 103904 (2015)., 2015 | Xiaoqing Li, Stephan Schonecker, Eszter Simon, Lars Bergqvist, Hualei Zhang, Laszlo Szunyogh, Jijun Zhao, Borje Johansson, and Levente Vitos: Tensile strain-induced softening of iron at high temperature, Scientific Reports 5, 16654 (2015)., 2015 | Dongyoo Kim and Levente Vitos: Tuned Magnetic Properties of L10-MnGa/Co(001) Films by Epitaxial Strain, Scientific Reports 6, 19508 (2016)., 2016 | H. Levamaki, A. Nagy, K. Kokko, and L. Vitos,: Alternative to the Kohn-Sham equations: The Pauli potential differential equation, Physical Review A 92, 062502 (2015), 2015 | Fuyang Tian, Lajos K. Varga, Jiang Shen, and Levente Vitos,: Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors, Computational Materials Science 111, 350358 (2016)., 2016 | Xiaoqing Li, Stephan Schonecker, Jijun Zhao, Borje Johansson, and Levente Vitos,: Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic iron, Journal of Alloys and Compounds 676, 565-574 (2016)., 2016 | M. P. J. Punkkinen, A. Lahti, P. Laukkanen, M. Kuzmin, M. Tuominen, M. Yasir, J. Dahl, J. Makela,1 H. Zhang, L. Vitos, and K. Kokko: Thermodynamics of the pseudobinary GaAs1-xBix (0 < x <1) alloys studied by different exchange-correlation functionals, special quasi-random structures and MC simulations, Computational Condensed Matter 5, 7-13 (2015)., 2015 | Zhihua Dong, Wei Li, Stephan Schonecker, Song Lu, Dengfu Chen, and Levente Vitos,: Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles, Physical Review B 92, 224420 (2015)., 2015 | Ruihuan Li, Pengbo Zhang, Xiaojie Li, Jijun Zhao, and Levente Vitos,: Effects of Cr and W additions on the stability and migration of He in bcc Fe: a first-principles study, Computational Materials Science 123, 85-92 (2016)., 2016 | Shuo Huang, Adam Vida, David Molnar, Krisztina Kadas, Lajos Karoly Varga, Erik Holmstrom, and Levente Vitos,: Phase stability and magnetic behavior of FeCrCoNiGe high- entropy alloy, Applied Physics Letters 107, 251906 (2015)., 2015 | Ruihuan Li, Song Lu, Dongyoo Kim, Stephan Schonecker, Jijun Zhao, Se Kyun Kwon and Levente Vitos: Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches, Journal of Physics: Condensed Matter 28, 395001 (2016)., 2016 | Guijiang Li, Olle Eriksson, Borje Johansson, and Levente Vitos,: Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys, Journal of Applied Physics 118, 213903 (2015). Featured Article. Cover picture in Volume 118, Issue 21, 07 December 2015, 2015 | Zhihua Dong, Dengfu Chen, Mujun Long, Wei Li, Huabiao Chen, and Levente Vitos,: Computation of Phase Fractions in Austenite Transformation with the Dilatation Curve for Various Cooling Regimes in Continuous Casting, Metallurgical and Materials Transactions B 47B, 1553 (2016)., 2016 | Wei Li, Song Lu, Dongyoo Kim, Kalevi Kokko, Staffan Hertzman, Se Kyun Kwon, Levente Vitos,: First-Principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys, Applied Physics Letters 108, 081903 (2016)., 2016 | Shuo Huang, Wei Li, Xiaoqing Li, Stephan Schonecker, Lars Bergqvist, Erik Holmstrm, Lajos Varga, and Levente Vitos,: Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys, Materials & Design 103, 7174 (2016)., 2016 | Li-Yun Tian, Henrik Levamaki, Matti Ropo, Kalevi Kokko, Agnes Nagy, and Levente Vitos,: Exchange-correlation catastrophe in Cu-Au: a challenge for semilocal Density Functional approximations, Physical Review Letters 117, 066401 (2016)., 2016 | A. Ostlin, I. di Marco, I. L. M. Locht, J. C. Lashley, and L. Vitos,: Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations, Physical Review B 93, 094103 (2016)., 2016 | A. Ostlin, W. H. Appelt, I. Di Marco, W. Sun, M. Radonjic, M. Sekania, L. Vitos, O. Tjernberg, and L. Chioncel: The electronic structure of palladium in the presence of many-body effects, Physical Review B 93, 155152 (2016)., 2016 | Adam Vida, Lajos K. Varga, Nguyen Quang Chinh, David Molnar, Shuo Huang and Levente Vitos: Effects of the sp element additions on phase/microstructure stability and mechanical properties of NiCoFeCr based high entropy alloys, Materials Science & Engineering A 669, 14-19 (2016)., 2016 | Guijiang Li, , Olle Eriksson, Borje Johansson and Levente Vitos,: Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy, Journal of Physics: Condensed Matter 28, 216002 (2016)., 2016 | Stephan Schonecker, Xiaoqing Li, Borje Johansson, and Levente Vitos: Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films, Physical Review B 94, 064410 (2016)., 2016 | Xiaojie Li, Stephan Schonecker, Ruihuan Li, Xiaoqing Li, YuanyuanWang, Jijun Zhao, Borje Johansson, Levente Vitos,: Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W, Journal of Physics: Condensed Matter 28, 295501 (2016)., 2016 | Song Lu, Krisztina Kádas, Hualei Zhang, Yanzhong Tian, Se Kyun Kwon, Kalevi Kokko, Qing-Miao Hu, Staffan Hertzman, Levente Vitos: Stacking fault energy of C-alloyed steels: the effect of magnetism, Acta Materialia 122, 72-81 (2017)., 2017 | Li-Yun Tian, Gui-Sheng Wang, Joshua S. Harris, Douglas L. Irving, Ji-Jun Zhao, Levente Vitos: Alloying effect on the elastic properties of refractory high-entropy alloys, Materials & Design 114, 243-252 (2017)., 2017 | Li-Yun Tian, Li-Hua Ye, Qing-Miao Hu, Song Lu, Jijun Zhao, Levente Vitos,: CPA descriptions of random Cu-Au alloys in comparison with SQS approach, Computational Materials Science 128, 302-309 (2017)., 2017 | Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Levente Vitos, and Börje Johansson: Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations, Physical Review B 95, 024203 (2017), 2017 | Wenyue Zhao, Wei Li, Zhimei Sun, Shengkai Gong, Levente Vitos,: Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations, Materials & Design 124, 100-107 (2017)., 2017 | Raquel Lizárraga, Fan Pan and Lars Bergqvist, Erik Holmström, Zsolt Gercsi and Levente Vitos,: First Principles Theory of the hcp-fcc Phase Transition in Cobalt, Scientific Reports 7, 3778 (2017)., 2017 | Hongquan Song, Fuyang Tian, Qing-Miao Hu, Levente Vitos, Yangdong Wang, Jiang Shen, Nanxian Chen: Local lattice distortion in high-entropy alloys, Physical Review Materials 1, 023404 (2017)., 2017 | Li-Yun Tian, Raquel Lizárraga, Henrik Larsson, Erik Holmström, Levente Vitos,: A first principles study of the stacking fault energies for fcc Co-based binary alloys, Acta Materialia 136, 215-223 (2017)., 2017 | Jee-Yong Lee, Yang Mo Koo, Song Lu, Levente Vitos, and Se Kyun Kwon,: The behavior of stacking fault energy upon interstitial alloying, Scientific Reports 7, 11074 (2017)., 2017 | F. Y. Tian, Y. Wang, D. L. Irving, and L. Vitos,: Applications of Coherent Potential Approximation to HEAs, In High-Entropy Alloys: Fundamentals and Applications, Eds. M. C. Gao, J. W. Yeh, P. K. Liaw, and Y. Zhang, Springer International Publishing, Cham, Switzerland ISBN: 978, 2016 | A. Ostlin, L. Vitos, and L. Chioncel,: Analytic continuation-free Green's function approach to cor- related electronic structure calculations, Physical Review B 96, 125156 (2017)., 2017 | Shuo Huang, Ádám Vida, Anita Heczel, Erik Holmström, and Levente Vitos,: Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory, JOM, The Journal of The Minerals, Metals & Materials Society (TMS), https://doi.org/10.1007/s11837-017-2565-6, 2017 | Shuo Huang, Xiaoqing Li, He Huang, Erik Holmstrom, Levente Vitos,: Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle, Materials Chemistry and Physics, https://doi.org/10.1016/j.matchemphys.2017.08.061, 2017 | A. Vida, A. Heczel, and L. K. Varga: Microstructures and transition from brittle to ductile behavior of NiFeCrMoW High Entropy Alloys, Mater. Lett., 195, 14–17, 2017, 2017 | Fuyang Tian, Lajos Karoly Varga, and Levente Vitos: Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations, Intermetallics 83, 9-16 (2017)., 2017 | Shuo Huang, Ádám Vida, Wei Li, Dávid Molnár, Se Kyun Kwon, Erik Holmström, Béla Varga, Lajos Károly Varga, and Levente Vitos: Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment, Appl. Phys. Lett. 110, 241902 (2017)., 2017 | Zhihua Dong, Wei Li, Dengfu Chen, Stephan Schönecker, Mujun Long, and Levente Vitos: Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe, Physical Review B 95, 054426 (2017)., 2017 | Shuo Huang, Wei Li, Xiaoqing Li, Stephan Schönecker, Lars Bergqvist, Erik Holmstrm, Lajos Varga, and Levente Vitos,: Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys, Materials & Design 103, 7174 (2016)., 2016 | F Tian, LK Varga, N Chen, J Shen, L Vitos: Empirical design of single phase high-entropy alloys with high hardness, Intermetallics 58, 1-6, 2015 | Shuo Huang, Wei Li, Song Lu, Fuyang Tian, Jiang Shen, Erik Holmström, Levente Vitos: Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy, Scripta Materialia 108, 44-47, 2015 | Xiaoqing Li, Fuyang Tian, Stephan Schönecker, Jijun Zhao, and Levente Vitos,: Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys, Scientific Reports 5, 12334 (2015)., 2015 | F Tian, LK Varga, N Chen, J Shen, L Vitos: Ab initio design of elastically isotropic TiZrNbMoV x high-entropy alloys, Journal of Alloys and Compounds 599, 19-25, 2014 | F Tian, LK Varga, N Chen, L Delczeg, L Vitos: Ab initio investigation of high-entropy alloys of 3 d elements, Physical Review B 87 (7), 075144, 2013 | Li-Yun Tian, Henrik Levämäki, Matti Ropo, Kalevi Kokko, Ágnes Nagy, and Levente Vitos,: Exchange-correlation catastrophe in Cu-Au: a challenge for semilocal Density Functional approximations, Physical Review Letters 117, 066401 (2016)., 2016 |
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