Fundamentals of complex, multi-cpomponent metallic alloys  Page description

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Details of project

 
Identifier
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
Panel Physics
Department or equivalent Theoretical Solid State Physics Department (Wigner Research Centre for Physics of the Hungarian Academy of Sciences)
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
Starting date 2013-09-01
Closing date 2018-08-31
Funding (in million HUF) 42.329
FTE (full time equivalent) 25.71
state running project





 

Final report

 
Results in Hungarian
High Entropy Alloys form an exciting new class of engineering materials showing great promise for various applications. Compared to other extended solid solutions, the HEAs possess excellent mechanical properties, corrosion resistance and thermal stability. Today the search for new HEAs is based on a substantial amount of accumulated knowledge on composition-processing-property correlations. So far these correlations were established mostly by trial-and-error methods, which seriously limits the reliability of the modeling of their properties. In this project, we have followed an integrated computational–prediction and experimental-validation approach. The computational-aided alloy design was based on first-principles calculations and ab initio alloy theory. The samples were prepared by us using pure elements and induction melting method under protecting Argon and home-made water cooled copper molding. XRD, SEM, ADSM and AFM methods have been used for structural characterization. The bulk mechanical properties were determined by tensile-stress-strain ultrasonic velocity, nanointendation and hardness measurements. New features of composition-processing-microstructure-property relationship of HEAs have been revealed and disclosed in scientific publications. The project contributed to more than 80 publications in journals with impact factors ranging between 1.4 and 9.8 (60% have impact factors over 3.0). Three master diploma works and five PhD dissertations have been prepared.
Results in English
A nagyentrópiás ötvözetek (NEÖ-k) kémiailag rendezetlen, többkomponensű és gyakran egyfázisú fémötvözetek. A NEÖ-k kiváló mechanikai tulajdonsággal, korrózióállósággal és termikus stabilitással rendelkeznek. A kémiai összetétel, előállítás és a tulajdonságok pontos ismerete elengedhetetlen új NEÖ-k gyors és hatékony tervezéséhez. A projektben sikeresen ötvöztük a számítógépes modellezést és a kísérleti anyagtudományt. A modellezésekhez első elveken alapuló módszereket alkalmaztunk míg a kísérleti munkákat a Wigner és ELTE laboratóriumaiban végeztük el. A kutatás fő célja az volt, hogy be azonosítsunk és optimalizáljunk olyan új, többkomponensű, szívós és magas hőmérsékleten is szilárd ötvözeteket, melyek szerkezeti anyagként használhatók extrém környezeti feltételek mellett. A kiválasztott ötvözetcsalád egy évezredes problémára jelent megoldását, mert egyidejűleg teljesíti az eddig egymásnak ellentmondó feltételeket mint például a szívósságot és a szilárdságot. A kutatásunk során ezen ötvözeteknek a kísérleti és a számítógépes, kvantumechanikai tanulmányozását adtuk meg és javaslatot tettünk néhány összetételre és előállítási módszerre, amelyek alkalmasak további fejlesztésre nagyobb mennyiségben. A kutató munkából több mint 80 tudományos kiadvány született nemzetközi folyóiratokban. A folyóiratok impakt faktora 1,4 és 9,8 között van és 60%-a a publikációknak 3,0-nál magasabb impakt faktorú. Továbbá, a kutatás hozzájárult három mesteri és öt doktori disszertációhoz.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=109570
Decision
Yes





 

List of publications

 
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 fi rst-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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2016-12-07 13:41:04
Résztvevők változása
2016-01-13 10:41:37
Résztvevők változása
2015-09-15 15:24:06
Résztvevők változása




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