Magnetic, mechanical and thermal properties of alloys and their surfaces  Page description

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Details of project

  
Identifier
84078
Type K
Principal investigator Újfalussy, Balázs
Title in Hungarian Ötvözetek és felületeik mágneses, mechanikai és termikus tulajdonságai
Title in English Magnetic, mechanical and thermal properties of alloys and their surfaces
Keywords in Hungarian Ötvözetek, mágneses, mechanikai és termikus tulajdonságok, nanoszerkezetek
Keywords in English Alloys, magnetic, mechanical and thermal properties, nanostructures
Discipline
Physics (Council of Physical Sciences)50 %
Ortelius classification: Computational physics
Solid-state Physics (Council of Physical Sciences)50 %
Ortelius classification: Solid state physics
Panel Natural Sciences Committee Chairs
Department or equivalent Theoretical Solid State Physics Department (Wigner Research Centre for Physics)
Participants Kollár, János
Szunyogh, László
Vitos, Levente
Zólyomi, Viktor
Starting date 2011-02-01
Closing date 2015-05-31
Funding (in million HUF) 9.797
FTE (full time equivalent) 5.77
state closed project
Summary in Hungarian
A mai kor rohamos technológiai fejlődése egyre nagyobb kihívást jelent az anyagtudomány számára: újabb és újabb, speciális tulajdonságú anyagok előállitásának igénye merül fel. Ez komoly kihívást jelent az alapkutatás számára is, hiszen egyre bonyolultabb jelenségek és egyre összetettebb anyagtulajdonságok fizikai alapjait kell feltárni, egy adott célra optimális tulajdonságú anyagok előállítását segíteni. Ehhez a feladathoz ma már a számítógépes anyagtudomány korszerü módszereivel lényeges hozzájárulást tud adni. Pályázatunk célja, hogy a sűrűség-funkcionál elméleten alapuló ab initio módszerek segitségével megértsük komplex, funkcionális anyagok fizikai tulajdonságait, mágneses, mechanikai és termikus tulajdonságaikat meghatározó fizikai jellemzőket és ezek kapcsolatát. Részletesebben a következő kutatási területekkel kívánunk foglalkozni:
A/ Ötvözetek és felületeik mechanikai és mágneses tulajdonságai. Szerkezeti anyagok mágneses és mechanikai tulajdonságainak optimalizálása ab initio módszerek segitségével (Pl. Elektromos szerkezeti anyagok, Nukleáris reaktorok szerkezeti anyagai),
B/ Mágneses rétegszerkezetek,
C/ Magnetokalorikus anyagok: magneto-termodinamikai jelenségek ötvözetekben.
Summary
The rapid technological development of our age means new challenges for the material science: industrial applications need more and more, different types of materials with special properties. Basic research should help us in explaining and understanding the physical background of these complex properties, in order to promote the production of materials with optimized properties. The computational materials science with its advanced techniques, can contribute to this task to a large extent. The aim of this proposal is to understand the physical background determining the magnetic, mechanical and thermal properties of complex functional materials by using ab initio methods based on the density functional theory.
We plan to deal with the following research fields:
A/ Magnetic and mechanical properties of alloys and surfaces. Optimization of the magnetic and mechanical properties of structural materials using ab initio methods (i.e. Electrical engineering materials, Nuclear reactor materials),
B/ Magnetic layered structures,
C/ Magnetocaloric materials: Magneto-thermodynamic effects in alloys.




 

Final report

  
Results in Hungarian
A 84078-as OTKA projekt keretein belül az alábbi témákkal foglalkoztunk részletesen: 1. Ötvözetek rugalmas tulajdonságai, beleértve neha ay ötvözet alkotóinak rugalmas tulajdonsagait vagy annak határait. 2. Különböző acélok fizikai tulajdonságai, különös tekintettel arra hogz a mai korszerű acélok valójában komplex ötvözetek. 3. Különböző kompozit anyagok felületének tulajdonságai, ide értve bulk ötvozetek felületeit illetve vékony- és többrétegeit 4. bulk anyagok mágneses tulajdonságai 5. Ötvözetek mechanikai tulajdonságai, különös tekintettel a közben felfedezett nagyentrópiás ötvözetekre. Néhany további metodológiai kutatst is publikáltunk, amelyek nem tartoztak szorosan az OTKA témájához. Számitásainkat mind saját fejlesztésű, a Sűrűségfunkcionál elméletre alapozott programokkal végeztük, mint az EMTO-CPA vagy a teljesen relativisztikus SKKR módszer. Ez utóbbit alkalmassá tettük tenzoriális heisenberg kicserélődési paraméterek számolására és igy spin-dinamikai számitasokat is vegezni tudtunk.
Results in English
Main research results of the 84078 OTKA project 1. Elastic properties of alloys, occasionally including those of the alloying elements (15 publications) 2. Various Steels, which are nowadays complicated alloys (5) 3. Surface properties of composites, including surfaces and interfaces of bulk materials as well as nanocomposites of overlayer systems (13) 4. Magnetic properties of bulk materials (8) 5. Mechanical properties of alloys systems, including High Entropy Alloys (HEA) (8) (some publications are counted more than once) Some further publications were related to other theoretical and methodological advancemets wich were necessarily in the pathway of the research. All results were obtained by the Density functional codes developed by the participants: he EMTO-CPA code, the fully relativistic SKKR code with extensions to calculate Heisenber exchange parameters, and a spin-dynamics code was developed in-house as well.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=84078
Decision
Yes





 

List of publications

  
L. Rózsa, L. Udvardi, and L. Szunyogh, J: Relativistic and thermal effects on the magnon spectrum of a ferromagnetic monolayer, J. Phys.: Condens. Matter 25, 506002, 2013
C.J. Aas, P.J. Hasnip, R. Cuadrado, E.M. Plotnikova, L. Szunyogh, L. Udvardi, R.W. Chantrell: Exchange coupling and magnetic anisotropy at Fe/FePt interfaces, Phys. Rev. B 88, 174409, 2013
Deák A, Szunyogh L and Ujfalussy B: Thickness-dependent magnetic structure of ultrathin Fe/Ir(001) films: From spin-spiral states toward ferromagnetic order, Physical Review B; 84, 224413- 224422, 2011
R. Yanes, J. Jackson, L. Udvardi, L. Szunyogh and U. Nowak: Exchange Bias driven by Dzyaloshinskii-Moriya interaction, Phys. Rev. Lett. 111, 217202, 2013
A. Szilva, M. Costa, A. Bergman, L. Szunyogh, L. Nordström, and O. Eriksson: Interatomic exchange interactions in non-collinear magnets, Phy. Rev. Lett. 111, 127204, 2013
Zhang H, Marko* P. Punkkinen J, Johansson* B, Vitos L: Elastic parameters of paramagnetic iron-based alloys from first-principles calculations, Physical Review B; 85, 054107, 2012, 2012
Al-Zoubi N, Skorodumova N V, Medvedeva A, Andersson J, Nilson G, Johansson* B and Vitos L: Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study, Physical Review B; 85, 014112, 2012
Delczeg L, Johansson B, and Vitos L: Ab initio description of mono-vacancies in austenitic stainless steels, Physical Review B; 85, 174101, 2012
Vajna Sz, Simon E, Szilva A, Palotas K, Ujfalussy B,and Szunyogh L: Higher-order contributions to the Rashba-Bychkov effect with application to the Bi/Ag(111) surface alloy, Physical Review B; 85, 075404-075411, 2012, 2012
Delczeg-Czirjak E K, Gercsi Z, Bergqvist L, Eriksson O, Szunyogh L, Nordblad P, Johansson B and Vitos L: Magnetic exchange interactions in B-, Si- and As-doped Fe2P from first principles theory, Physical Review B; 85, 224435, 2012
Delczeg-Czirjak K, Bergqvist L, Eriksson O, Gercsi Z, Nordblad P, Szunyogh L, Johansson B, and Vitos L: Microscopic theory of magnetism in the magnetocaloric material Fe2P1−xTx (T=B and Si), Physical Review B; 86, 045126, 2012, 2012
Hoffmann M, Marmodoro A, Nurmi E, Kokko K, Vitos L, Ernst A, and Hergert W: Elastic anomalies and long/short range ordering effects: a first-principles investigations of the AgcPd1−c solid solution, Physical Review B; 86, 094106, 2012
Tian, Fuyang; Delczeg, Lorand; Chen, Nanxian;Varga, LK ; Shen, J ; Vitos, L: Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory, Phys. Rev. B, 88, 085128, 2013
Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, B; Vitos, L: Ideal strength of random alloys from first principles, Phys. Rev. B, 87, 214203, 2013
Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.;Johansson, B. ; Vitos, L: First-principles study of fcc-Ag/bcc-Fe interfaces, Phys. Rev. B, 87, 224104, 2013
Li, CM; Hu, QM; Yang, R; Johansson, B; Vitos, L: Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study, Phys. Rev. B, 88, 014109, 2013
C.J. Aas, P.J. Hasnip, R. Cuadrado, E.M. Plotnikova, L. Szunyogh, L. Udvardi, R.W. Chantrell: Exchange coupling and magnetic anisotropy at Fe/FePt interfaces, Phys. Rev. B 88, 174409, 2013
R. Yanes, J. Jackson, L. Udvardi, L. Szunyogh and U. Nowak: Exchange Bias driven by Dzyaloshinskii-Moriya interaction, Phys. Rev. Lett. 111, 217202, 2013
A. Szilva, M. Costa, A. Bergman, L. Szunyogh, L. Nordström, and O. Eriksson: Interatomic exchange interactions in non-collinear magnets, Phy. Rev. Lett. 111, 127204, 2013
E. Airiskallio, E. Nurmi, I. J. Väyrynen, 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
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
inho 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
E. K. Delczeg-Czirjak, A. Edström, J. Rusz, N. V. Skorodumova, L. Vitos, and O. Eriksson: Stabilization of the tetragonal distortion of FexCo1−x alloys by impurities - a potential new permanent magnet, Physical Review B 89, 144403, 2014
Wei Li, Song Lu, Se Kyun Kwon, Qing-Miao Hu, Börje Johansson, and Levente Vitos: Generalized stacking fault energies of alloys, ournal of Physics: Condensed Matter 26, 265005, 2014
Fuyang Tian, Lajos Karoly Varga, Nanxian Chen, Jiang Shen, and Levente Vitos: Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys, Journal of Alloys and Compounds 599, 19-15, 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
Mikhail Kuzmin, Marko P. J. Punkkinen, Pekka Laukkanen, Jouko J. K. Lång, Johnny Dahl, Levente Vitos, and Kalevi Kokko: Atomic-Level Understanding of Interfaces in the Synthesis of Crystalline Oxides on Semiconductors: Sr- and Ba/Si(100)(2x3) Reconstructions, J. Phys. Chem. C 118, 1894-1902, 2014
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
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
Ujfalussy, B; Simon, E: Exchange interaction between magnetic impurities on surfaces of CuxPd1-x and CuxAu1-x random substitutional alloys, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 274211, 2014
Simon, E.; Palotas, K.; Ujfalussy, B: Spin-correlations and magnetic structure in an Fe monolayer on 5d transition metal surfaces, Journal of Physics-Condensed Matter, 26, 186001, 2014
Samolyuk, G. D.; Ujfalussy, B.; Stocks, G. M.: The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases, J. App. Phys. 116,173908, 2014
J. Kudrnovský, V. Drchal, L. Bergqvist, J. Rusz, I. Turek, B. Újfalussy, and I. Vincze: Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys, Phys. Rev. B 90, 134408, 2014
N. Al-Zoubi, M. P. J. Punkkinen, B. Johansson and L. Vitos: Influence of Magnesium on hydrogenated ScAl1-xMgx alloys: a theoretical study, Computational Materials Science 50, 2848-2853, 2011
M.P.J. Punkkinen, S. K. Kwon, J. Kollár, B. Johansson, and L. Vitos: Compressive surface stress in magnetic transition metals, Physical Review Letters 106, 057202, 2011
F. Beiuseanu, C. Horea, E.-V. Macocian, T. Jurcut, L. Vitos, L. Chioncel: Absence of half-metallicity in defect-free Cr, Mn-delta-doped Digital Magnetic Heterostructures, Physical Review B 83, 125107, 2011
Song Lu, Qing-Miao Hu, Börje Johansson, Levente Vitos: Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys, Physica Status Solidi (b) 248, 2087–2090, 2011
Hualei Zhang, Noura Al-Zoubi, Börje Johansson, Levente Vitos: Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory, Journal of Applied Physics 110, 073707, 2011
Chun-Mei Li, Hu-Bin Luo, Qing-Miao Hu, Rui Yang, Börje Johansson, and Levente Vitos: Site preference and elastic properties of Fe-, Co- and Cu-doped Ni2MnGa shape memory alloys from first principles, Physical Review B 84, 024206, 2011
N. Al-Zoubi, B. Johansson, G. Nilson, and L. Vitos: The Bain path of paramagnetic Fe-Cr based alloys, Journal of Applied Physics 110, 013708, 2011
Deak A, Szunyogh L, Ujfalussy B: Thickness dependent magnetic structure of ultrathin Fe/Ir(001) films: from spin-spiral states towards ferromagnetic order, Physical Review B, 2011
Hualei Zhang, Börje Johansson, Levente Vitos: Density-functional study of paramagnetic Fe, Physical Review B 84, 140411(R), 2011
Kádas K, Ahuja R, Johansson** B, Eriksson* O, Vitos L: Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions, Philosophical Magazine; 92, 888-898, 2012, 2012
Zhang H, Johansson B, Ahuja R and Vitos L: First-principles study of solid-solution hardening in steel alloys, Computational Materials Science; 55, 269-272, 2012, 2012
Zhang H, Marko* P. Punkkinen J, Johansson* B, Vitos L: Elastic parameters of paramagnetic iron-based alloys from first-principles calculations, Physical Review B; 85, 054107, 2012, 2012
Al-Zoubi N, Skorodumova N V, Medvedeva A, Andersson J, Nilson G, Johansson* B and Vitos L: Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study, Physical Review B; 85, 014112, 2012, 2012
Lu S, Hu Q-M, Krisztina E, Delczeg-Czirjak K, Johansson* B, and Vitos L: Determining the minimum grain size in severe plastic deformation process via first-principles calculation, Acta Materialia; 60, 4506-4513, 2012, 2012
Delczeg L, Johansson B, and Vitos L: Ab initio description of mono-vacancies in austenitic stainless steels, Physical Review B; 85, 174101, 2012, 2012
Vajna Sz, Simon E, Szilva A, Palotas K, Ujfalussy B,and Szunyogh L: Higher-order contributions to the Rashba-Bychkov effect with application to the Bi/Ag(111) surface alloy, Physical Review B; 85, 075404-075411, 2012, 2012
Delczeg-Czirjak E K, Gercsi Z, Bergqvist L, Eriksson O, Szunyogh L, Nordblad P, Johansson B and Vitos L: Magnetic exchange interactions in B-, Si- and As-doped Fe2P from first principles theory, Physical Review B; 85, 224435, 2012, 2012
Delczeg-Czirjak K, Bergqvist L, Eriksson O, Gercsi Z, Nordblad P, Szunyogh L, Johansson B, and Vitos L: Microscopic theory of magnetism in the magnetocaloric material Fe2P1−xTx (T=B and Si), Physical Review B; 86, 045126, 2012, 2012
Deák A, Szunyogh L and Ujfalussy B: Thickness-dependent magnetic structure of ultrathin Fe/Ir(001) films: From spin-spiral states toward ferromagnetic order, Physical Review B; 84, 224413- 224422, 2011, 2011
Hoffmann M, Marmodoro A, Nurmi E, Kokko K, Vitos L, Ernst A, and Hergert W: Elastic anomalies and long/short range ordering effects: a first-principles investigations of the AgcPd1−c solid solution, Physical Review B; 86, 094106, 2012, 2012
Okada, M ; Rotenberg, E; Kevan, SD; Schafer, J; Ujfalussy, B; Stocks, GM; Genatempo, B; Bruno; E, Plummer, EW: Evolution of the electronic structure in Mo1-xRex alloys, NEW JOURNAL OF PHYSICS, 2013
Punkkinen, M. P. J.; Kokko, K.; Levamaki, H;Ropo, M (Ropo, M.); Lu, S (Lu, S.); Delczeg, L ; Zhang, HL; Delczeg-Czirjak, EK; Johansson, B; Vitos, L: Adhesion of the iron-chromium oxide interface from first-principles theory, J. Phys. Condens. Matter, 49 495501, 2013
Narsu, B.; Wang, Gui-Sheng; Johansson, B.; Vitos, L: Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys, APPLIED PHYSICS LETTERS, 103, 231903, 2013
Wang, Guisheng; Hu, Qing-Miao; Kokko, Kalevi;Johansson, Borje; Vitos, Levente: Ab initio investigation of the elastic properties of Ni3Fe, Phys. Rev. B, 88, 2013
Tian, Fuyang; Delczeg, Lorand; Chen, Nanxian;Varga, LK ; Shen, J ; Vitos, L: Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory, Phys. Rev. B, 88, 085128, 2013
By: Schonecker, S.; Kwon, S. K.; Johansson, B.; Vitos L.: Surface parameters of ferritic iron-rich Fe-Cr alloy, J. Phys. Condens. Matetter, 25,305002, 2013
Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, B; Vitos, L: Ideal strength of random alloys from first principles, Phys. Rev. B, 87, 214203, 2013
Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.;Johansson, B. ; Vitos, L: First-principles study of fcc-Ag/bcc-Fe interfaces, Phys. Rev. B, 87, 224104, 2013
Pitkanen, H.; Alatalo, M.; Puisto, A.; Ropo, M; Kokko, K; Vitos, L: Ab initio study of the surface properties of austenitic stainless steel alloys, Surface Science, 609, 190, 2013
Wang, Gui-Sheng; Delczeg-Czirjak, Erna Krisztina; Hu, Qing-Miao; Kokko, K; Johansson, B; Vitos, L: The effect of long-range order on the elastic properties of Cu3Au, J. Phys, Condens. Matter, 24, 085401, 2013
Tian, Fuyang; Varga, Lajos Karoly; Chen, Nanxian; Delczeg, L; Vitos, L: Ab initio investigation of high-entropy alloys of 3d elements, Phys. Rev. B, 87, 075144, 2013
Li, CM; Hu, QM; Yang, R; Johansson, B; Vitos, L: Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study, Phys. Rev. B, 88, 014109, 2013
Peiyu Cao, Xiaodong Ni, Fuyang Tian, Lajos K. Varga and Levente Vitos: Ab initio study of AlxMoNbTiV high-entropy alloys, Journal of Physics: Condensed Matter 27, 075401, 2015
P. Rakyta, B. Ujfalussy, L. Szunyogh: Band bending at the surface of Bi2Se3 studied from first principles, arXiv:1504.05071, 2015
Xiaoqing Li, Stephan Schönecker, Eszter Simon, Lars Bergqvist, Hualei Zhang, László Szunyogh, Jijun Zhao, Börje Johansson, and Levente Vitos: "Hot" ideal tensile strength of Fe, arXiv:1501.05774, 2015
A. Szilva, P. Balla, O. Eriksson, G. Zaránd, L. Szunyogh: Universal distribution of magnetic anisotropy of impurities in ordered and disordered nanograins, Phys. Rev. B 91, 134421, 2015
Sergii Khmelevskyi, Eszter Simon, Laszlo Szunyogh: Antiferromagnetism in Ru2MnZ (Z=Sn, Sb, Ge, Si) full Heusler alloys: effects of magnetic frustration and chemical disorder, Phys. Rev. B 91, 094432, 2015
G. Hasselberg, R. Yanes, D. Hinzke, P. Sessi, M. Bode, L. Szunyogh, and U. Nowak: Thermal properties of a spin spiral: manganese on tungsten(110), Phys. Rev. B 91, 064402, 2015
László Oroszlány, András Deák, Sergeii Khmelevskyi, László Szunyogh: Magnetism of gadolinium: a first-principles perspective, arXiv:1503.08940, 2015




 

Events of the project

  
2011-02-10 12:34:42
Résztvevők változása
2011-02-10 10:31:10
Vezető kutató váltás
Régi vezető kutató: Kollár János
Új vezető kutató: Újfalussy Balázs

A vezető kutató váltás indoka: A vezető kutató elhunyt



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