Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

Woodgate, Christopher D.; Lewis, Laura H.; Staunton, Julie B.

doi:10.1038/s41524-024-01435-y

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

Journal Article · Fri Nov 29 00:00:00 EST 2024 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-024-01435-y· OSTI ID:2479714

^[1]; ^[2]; ^[3]

University of Warwick, Coventry (United Kingdom); University of Bristol (United Kingdom)
Northeastern University, Boston, MA (United States)
University of Warwick, Coventry (United Kingdom)

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe₄Ni₃X and Fe₃Ni₄X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1₀ order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

View Accepted Manuscript (DOE)

Research Organization:: Northeastern Univ., Boston, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); U.S. National Science Foundation (NSF)

Grant/Contract Number:: SC0022168; 2118164

OSTI ID:: 2479714

Journal Information:: npj Computational Materials, Vol. 10, Issue 1; Conference: Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets; Related Information: Supplementary information The online version containssupplementary material available athttps://doi.org/10.1038/s41524-024-01435-y.; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (96)

New material for permanent magnets on a base of Nd and Fe (invited) Sagawa, M.; Fujimura, S.; Togawa, N. Journal of Applied Physics, Vol. 55, Issue 6 https://doi.org/10.1063/1.333572	journal	March 1984
Pr‐Fe and Nd‐Fe‐based materials: A new class of high‐performance permanent magnets (invited) Croat, J. J.; Herbst, J. F.; Lee, R. W. Journal of Applied Physics, Vol. 55, Issue 6 https://doi.org/10.1063/1.333571	journal	March 1984
A Family of New Cobalt‐Base Permanent Magnet Materials Strnat, K.; Hoffer, G.; Olson, J. Journal of Applied Physics, Vol. 38, Issue 3 https://doi.org/10.1063/1.1709459	journal	March 1967
Perspectives on Permanent Magnetic Materials for Energy Conversion and Power Generation Lewis, Laura H.; Jiménez-Villacorta, Félix Metallurgical and Materials Transactions A, Vol. 44, Issue S1 https://doi.org/10.1007/s11661-012-1278-2	journal	July 2012
Practical Aspects of Modern and Future Permanent Magnets McCallum, R. W.; Lewis, L.; Skomski, R. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113457	journal	July 2014
Heavy rare earths, permanent magnets, and renewable energies: An imminent crisis Smith Stegen, Karen Energy Policy, Vol. 79 https://doi.org/10.1016/j.enpol.2014.12.015	journal	April 2015
Evaluation of resource and environmental carrying capacity in rare earth mining areas in China Bai, Jingjing; Xu, Xin; Duan, Yaoting Scientific Reports, Vol. 12, Issue 1 https://doi.org/10.1038/s41598-022-10105-2	journal	April 2022
Permanent magnets: Plugging the gap Coey, J. M. D. Scripta Materialia, Vol. 67, Issue 6 https://doi.org/10.1016/j.scriptamat.2012.04.036	journal	September 2012
Inspired by nature: investigating tetrataenite for permanent magnet applications Lewis, L. H.; Mubarok, A.; Poirier, E. Journal of Physics: Condensed Matter, Vol. 26, Issue 6 https://doi.org/10.1088/0953-8984/26/6/064213	journal	January 2014
Statistical physics of multicomponent alloys using KKR-CPA Khan, Suffian N.; Staunton, J. B.; Stocks, G. M. Physical Review B, Vol. 93, Issue 5 https://doi.org/10.1103/PhysRevB.93.054206	journal	February 2016
Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling Woodgate, Christopher D.; Staunton, Julie B. Physical Review B, Vol. 105, Issue 11 https://doi.org/10.1103/PhysRevB.105.115124	journal	March 2022
Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW Woodgate, Christopher D.; Staunton, Julie B. Physical Review Materials, Vol. 7, Issue 1 https://doi.org/10.1103/PhysRevMaterials.7.013801	journal	January 2023
Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi Woodgate, Christopher D.; Hedlund, Daniel; Lewis, L. H. Physical Review Materials, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevMaterials.7.053801	journal	May 2023
Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys Woodgate, Christopher D.; Staunton, Julie B. Journal of Applied Physics, Vol. 135, Issue 13 https://doi.org/10.1063/5.0200862	journal	April 2024
Temperature Dependent Magnetic Anisotropy in Metallic Magnets from an Ab Initio Electronic Structure Theory: L 1 0 -Ordered FePt Staunton, J. B.; Ostanin, S.; Razee, S. S. A. Physical Review Letters, Vol. 93, Issue 25 https://doi.org/10.1103/PhysRevLett.93.257204	journal	December 2004
Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from anab initioelectronic structure theory Staunton, J. B.; Ostanin, S.; Razee, S. S. A. Journal of Physics: Condensed Matter, Vol. 16, Issue 48 https://doi.org/10.1088/0953-8984/16/48/019	journal	November 2004
Temperature dependence of magnetic anisotropy: An ab initio approach Staunton, J. B.; Szunyogh, L.; Buruzs, A. Physical Review B, Vol. 74, Issue 14 https://doi.org/10.1103/PhysRevB.74.144411	journal	October 2006
Multiple Scattering Theory: Electronic structure of solids Faulkner, J. S.; Stocks, G. Malcolm; Wang, Yang https://doi.org/10.1088/2053-2563/aae7d8	book	December 2018
Electronic Structure Martin, Richard M. https://doi.org/10.1017/CBO9780511805769	book	January 2004
Coherent-Potential Model of Substitutional Disordered Alloys Soven, Paul Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/PhysRev.156.809	journal	April 1967
Ordering in substitutional and interstitial solid solutions Khachaturyan, A. G. Progress in Materials Science, Vol. 22, Issue 1-2 https://doi.org/10.1016/0079-6425(78)90003-8	journal	January 1978
Magnetic anisotropy — How much is enough for a permanent magnet? Skomski, R.; Coey, J. M. D. Scripta Materialia, Vol. 112 https://doi.org/10.1016/j.scriptamat.2015.09.021	journal	February 2016
Magnetism and Magnetic Materials Coey, J. M. D. https://doi.org/10.1017/CBO9780511845000	book	June 2012
Perspective and Prospects for Rare Earth Permanent Magnets Coey, J. M. D. Engineering, Vol. 6, Issue 2 https://doi.org/10.1016/j.eng.2018.11.034	journal	February 2020
Crucial role of Fe in determining the hard magnetic properties of Nd2Fe14B Bouaziz, Juba; Patrick, Christopher E.; Staunton, Julie B. Physical Review B, Vol. 107, Issue 2 https://doi.org/10.1103/PhysRevB.107.L020401	journal	January 2023
Chemical-order-dependent magnetic anisotropy and exchange stiffness constant of FePt (001) epitaxial films Okamoto, S.; Kikuchi, N.; Kitakami, O. Physical Review B, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevB.66.024413	journal	July 2002
Lattice axial ratio and large uniaxial magnetocrystalline anisotropy in L 1 0 -type FePd single crystals prepared under compressive stress Shima, H.; Oikawa, K.; Fujita, A. Physical Review B, Vol. 70, Issue 22 https://doi.org/10.1103/PhysRevB.70.224408	journal	December 2004
Magnetic and structural properties of (CoxFe100−x)50Pt50 alloy thin films Kanazawa, H.; Lauhoff, G.; Suzuki, T. Journal of Applied Physics, Vol. 87, Issue 9 https://doi.org/10.1063/1.372636	journal	May 2000
First Principle Calculation of the Magnetocrystalline Anisotropy Energy of FePt and CoPt Ordered Alloys Sakuma, Akimasa Journal of the Physical Society of Japan, Vol. 63, Issue 8 https://doi.org/10.1143/JPSJ.63.3053	journal	August 1994
Alloying with a few atomic percent of Ga makes MnAl thermodynamically stable Mix, T.; Bittner, F.; Müller, K. -H. Acta Materialia, Vol. 128 https://doi.org/10.1016/j.actamat.2017.02.011	journal	April 2017
Electronic Structure and Magnetocrystalline Anisotropy Energy of MnAl Sakuma, Akimasa Journal of the Physical Society of Japan, Vol. 63, Issue 4 https://doi.org/10.1143/JPSJ.63.1422	journal	April 1994
Magnetic Properties of an Iron—Nickel Single Crystal Ordered by Neutron Bombardment Néel, L.; Pauleve, J.; Pauthenet, R. Journal of Applied Physics, Vol. 35, Issue 3 https://doi.org/10.1063/1.1713516	journal	March 1964
Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite) Woodgate, Christopher D.; Patrick, Christopher E.; Lewis, Laura H. Journal of Applied Physics, Vol. 134, Issue 16 https://doi.org/10.1063/5.0169752	journal	October 2023
De Magnete et Meteorite: Cosmically Motivated Materials Lewis, Laura H.; Pinkerton, Frederick E.; Bordeaux, Nina IEEE Magnetics Letters, Vol. 5 https://doi.org/10.1109/LMAG.2014.2312178	journal	January 2014
Magnetization Curves of Fe–Ni (50–50) Single Crystals Ordered by Neutron Irradiation with an Applied Magnetic Field Paulevé, J.; Chamberod, A.; Krebs, K. Journal of Applied Physics, Vol. 39, Issue 2 https://doi.org/10.1063/1.1656361	journal	February 1968
Intrinsic magnetic properties of L1 ₀ FeNi obtained from meteorite NWA 6259 Poirier, Eric; Pinkerton, Frederick E.; Kubic, Robert Journal of Applied Physics, Vol. 117, Issue 17 https://doi.org/10.1063/1.4916190	journal	May 2015
Discovery of process-induced tetragonality in equiatomic ferromagnetic FeNi Montes-Arango, A. M.; Marshall, L. G.; Fortes, A. D. Acta Materialia, Vol. 116 https://doi.org/10.1016/j.actamat.2016.06.050	journal	September 2016
Magnetic and Electronic Properties of Complex Oxides from First‐Principles Hoffmann, Martin; Ernst, Arthur; Hergert, Wolfram physica status solidi (b), Vol. 257, Issue 7 https://doi.org/10.1002/pssb.201900671	journal	March 2020
Disordered local moment state of magnetic transition metals: a self-consistent KKR CPA calculation Pindor, A. J.; Staunton, J.; Stocks, G. M. Journal of Physics F: Metal Physics, Vol. 13, Issue 5 https://doi.org/10.1088/0305-4608/13/5/012	journal	May 1983
The “disordered local moment” picture of itinerant magnetism at finite temperatures Staunton, J.; Gyorffy, B. L.; Pindor, A. J. Journal of Magnetism and Magnetic Materials, Vol. 45, Issue 1 https://doi.org/10.1016/0304-8853(84)90367-6	journal	November 1984
A first-principles theory of ferromagnetic phase transitions in metals Gyorffy, B. L.; Pindor, A. J.; Staunton, J. Journal of Physics F: Metal Physics, Vol. 15, Issue 6 https://doi.org/10.1088/0305-4608/15/6/018	journal	June 1985
MARMOT: magnetism, anisotropy, and more, using the relativistic disordered local moment picture at finite temperature Patrick, Christopher E.; Staunton, Julie B. Electronic Structure, Vol. 4, Issue 1 https://doi.org/10.1088/2516-1075/ac5755	journal	March 2022
Rare-earth/transition-metal magnetic interactions in pristine and (Ni,Fe)-doped YCo 5 and GdCo 5 Patrick, Christopher E.; Kumar, Santosh; Balakrishnan, Geetha Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevMaterials.1.024411	journal	July 2017
Density Functional Theory description of the order-disorder transformation in Fe-Ni Tian, Li-Yun; Levämäki, Henrik; Eriksson, Olle Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-44506-7	journal	June 2019
Pressure effect on the order–disorder transformation in L10 FeNi Tian, Li-Yun; Eriksson, Olle; Vitos, Levente Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-71551-4	journal	September 2020
Interplay between chemical order and magnetic properties in L10 FeNi (tetrataenite): A first-principles study Izardar, Ankit; Ederer, Claude Physical Review Materials, Vol. 4, Issue 5 https://doi.org/10.1103/PhysRevMaterials.4.054418	journal	May 2020
Ground-state properties and lattice-vibration effects of disordered Fe-Ni systems for phase stability predictions Li, Kangming; Fu, Chu-Chun Physical Review Materials, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevMaterials.4.023606	journal	February 2020
Magnetochemical effects on phase stability and vacancy formation in fcc Fe-Ni alloys Li, Kangming; Fu, Chu-Chun; Nastar, Maylise Physical Review B, Vol. 106, Issue 2 https://doi.org/10.1103/PhysRevB.106.024106	journal	July 2022
A Guide to Monte Carlo Simulations in Statistical Physics Landau, David P.; Binder, Kurt https://doi.org/10.1017/CBO9781139696463	book	November 2014
First-principles calculation of L10 -disorder phase equilibria for Fe–Ni system Mohri, Tetsuo; Chen, Ying; Jufuku, Yu Calphad, Vol. 33, Issue 1 https://doi.org/10.1016/j.calphad.2008.09.005	journal	March 2009
Fe–Ni many-body potential for metallurgical applications Bonny, G.; Pasianot, R. C.; Malerba, L. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 2 https://doi.org/10.1088/0965-0393/17/2/025010	journal	January 2009
First-principles study of the elastic properties of In-Tl random alloys Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094201	journal	September 2010
Qualitative ab initio theory of magnetic and atomic ordering in FeNi Ruban, A. V. Physical Review B, Vol. 109, Issue 9 https://doi.org/10.1103/PhysRevB.109.094108	journal	March 2024
Calculated thermal properties of metals Moruzzi, V. L.; Janak, J. F.; Schwarz, K. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.790	journal	January 1988
Structure and magnetic properties for L10-ordered FeNi films prepared by alternate monatomic layer deposition Shima, T.; Okamura, M.; Mitani, S. Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2 https://doi.org/10.1016/j.jmmm.2006.10.799	journal	March 2007
Artificial Fabrication and Order Parameter Estimation of L10-ordered FeNi Thin Film Grown on a AuNi Buffer Layer Mizuguchi, M.; Kojima, T.; Kotsugi, M. Journal of the Magnetics Society of Japan, Vol. 35, Issue 4 https://doi.org/10.3379/msjmag.1106R008	journal	January 2011
L1₀-ordered FeNi film grown on Cu-Ni binary buffer layer Kojima, T.; Mizuguchi, M.; Takanashi, K. Journal of Physics: Conference Series, Vol. 266 https://doi.org/10.1088/1742-6596/266/1/012119	journal	January 2011
Magnetic Anisotropy and Chemical Order of Artificially Synthesized L1$_{0}$-Ordered FeNi Films on Au–Cu–Ni Buffer Layers Kojima, Takayuki; Mizuguchi, Masaki; Koganezawa, Tomoyuki Japanese Journal of Applied Physics, Vol. 51, Issue 1 https://doi.org/10.1143/JJAP.51.010204	journal	December 2011
Fe–Ni composition dependence of magnetic anisotropy in artificially fabricated L1 ₀ -ordered FeNi films Kojima, Takayuki; Ogiwara, Misako; Mizuguchi, Masaki Journal of Physics: Condensed Matter, Vol. 26, Issue 6 https://doi.org/10.1088/0953-8984/26/6/064207	journal	January 2014
Resonant x-ray diffraction revealing chemical disorder in sputtered L1₀FeNi on Si(0 0 1) Frisk, Andreas; Lindgren, Bengt; Pappas, Spiridon D. Journal of Physics: Condensed Matter, Vol. 28, Issue 40 https://doi.org/10.1088/0953-8984/28/40/406002	journal	August 2016
Strain engineering for controlled growth of thin-film FeNi L1 ₀ Frisk, Andreas; Hase, Thomas P. A.; Svedlindh, Peter Journal of Physics D: Applied Physics, Vol. 50, Issue 8 https://doi.org/10.1088/1361-6463/aa5629	journal	February 2017
Fabrication of L10-ordered FeNi films by denitriding FeNiN(001) and FeNiN(110) films Ito, Keita; Ichimura, Takumi; Hayashida, Masahiro Journal of Alloys and Compounds, Vol. 946 https://doi.org/10.1016/j.jallcom.2023.169450	journal	June 2023
Effect of chemical disorder on the magnetic anisotropy in L10 FeNi from first-principles calculations Si, Mayan; Izardar, Ankit; Ederer, Claude Physical Review Research, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevResearch.4.033161	journal	August 2022
Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L1 ₀ FeNi (tetrataenite) Werwiński, Mirosław; Marciniak, Wojciech Journal of Physics D: Applied Physics, Vol. 50, Issue 49 https://doi.org/10.1088/1361-6463/aa958a	journal	November 2017
The origin of perpendicular magneto-crystalline anisotropy in L1₀–FeNi under tetragonal distortion Miura, Yoshio; Ozaki, Sho; Kuwahara, Yasushi Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/106005	journal	February 2013
First-principles prediction of rare-earth free permanent magnet: FeNi with enhanced magnetic anisotropy and stability through interstitial boron Tuvshin, D.; Ochirkhuyag, T.; Hong, S. C. AIP Advances, Vol. 11, Issue 1 https://doi.org/10.1063/9.0000127	journal	January 2021
Electronic structure and magnetic properties of L 1 0 binary alloys Edström, Alexander; Chico, Jonathan; Jakobsson, Adam Physical Review B, Vol. 90, Issue 1 https://doi.org/10.1103/PhysRevB.90.014402	journal	July 2014
First-Principles Study for Finite Temperature Magnetrocrystaline Anisotropy of L1₀-Type Ordered Alloys Yamashita, Shogo; Sakuma, Akimasa Journal of the Physical Society of Japan, Vol. 91, Issue 9 https://doi.org/10.7566/JPSJ.91.093703	journal	September 2022
Finite-temperature second-order perturbation analysis of magnetocrystalline anisotropy energy of L10 -type ordered alloys Yamashita, Shogo; Sakuma, Akimasa Physical Review B, Vol. 108, Issue 5 https://doi.org/10.1103/PhysRevB.108.054411	journal	August 2023
Ferromagnetism versus Antiferromagnetism in Face-Centered-Cubic Iron Pinski, F. J.; Staunton, J.; Gyorffy, B. L. Physical Review Letters, Vol. 56, Issue 19 https://doi.org/10.1103/PhysRevLett.56.2096	journal	May 1986
Alloying effect on the order–disorder transformation in tetragonal FeNi Tian, Li-Yun; Gutfleisch, Oliver; Eriksson, Olle Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-84482-5	journal	March 2021
Impact of local arrangement of Fe and Ni on the phase stability and magnetocrystalline anisotropy in Fe-Ni-Al Heusler alloys Sokolovskiy, Vladimir V.; Miroshkina, Olga N.; Buchelnikov, Vasiliy D. Physical Review Materials, Vol. 6, Issue 2 https://doi.org/10.1103/PhysRevMaterials.6.025402	journal	February 2022
L10 phase formation in ternary FePdNi alloys Montes-Arango, A. M.; Bordeaux, N. C.; Liu, J. Journal of Alloys and Compounds, Vol. 648 https://doi.org/10.1016/j.jallcom.2015.07.019	journal	November 2015
Al-Ni (aluminum-nickel) Okamoto, H. Journal of Phase Equilibria and Diffusion, Vol. 25, Issue 4 https://doi.org/10.1007/s11669-004-0163-0	journal	October 2004
Accelerating Nature: Induced Atomic Order in Equiatomic FeNi Lewis, Laura H.; Stamenov, Plamen S. Advanced Science, Vol. 11, Issue 7 https://doi.org/10.1002/advs.202302696	journal	December 2023
Concentration Waves and Fermi Surfaces in Random Metallic Alloys Gyorffy, B. L.; Stocks, G. M. Physical Review Letters, Vol. 50, Issue 5 https://doi.org/10.1103/PhysRevLett.50.374	journal	January 1983
Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory Staunton, J. B.; Johnson, D. D.; Pinski, F. J. Physical Review B, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevB.50.1450	journal	July 1994
A simplified method for calculating the debye temperature from elastic constants Anderson, Orson L. Journal of Physics and Chemistry of Solids, Vol. 24, Issue 7 https://doi.org/10.1016/0022-3697(63)90067-2	journal	July 1963
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Theory of Magnetic Ordering in the Heavy Rare Earths: Ab Initio Electronic Origin of Pair- and Four-Spin Interactions Mendive-Tapia, Eduardo; Staunton, Julie B. Physical Review Letters, Vol. 118, Issue 19 https://doi.org/10.1103/PhysRevLett.118.197202	journal	May 2017
Computer Simulation of Liquids Allen, Michael P.; Tildesley, Dominic J. https://doi.org/10.1093/oso/9780198803195.001.0001	book	June 2017
Temperature-dependent spin polarization of Heusler Co2MnSi from the disordered local-moment approach: Effects of atomic disordering and nonstoichiometry Nawa, Kenji; Kurniawan, Ivan; Masuda, Keisuke Physical Review B, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevB.102.054424	journal	August 2020
Calculating the Magnetic Anisotropy of Rare-Earth–Transition-Metal Ferrimagnets Patrick, Christopher E.; Kumar, Santosh; Balakrishnan, Geetha Physical Review Letters, Vol. 120, Issue 9 https://doi.org/10.1103/PhysRevLett.120.097202	journal	February 2018
Calculating properties with the coherent-potential approximation Faulkner, J. S.; Stocks, G. M. Physical Review B, Vol. 21, Issue 8 https://doi.org/10.1103/PhysRevB.21.3222	journal	April 1980
Total-energy and pressure calculations for random substitutional alloys Johnson, D. D.; Nicholson, D. M.; Pinski, F. J. Physical Review B, Vol. 41, Issue 14 https://doi.org/10.1103/PhysRevB.41.9701	journal	May 1990
Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys Stocks, G. M.; Temmerman, W. M.; Gyorffy, B. L. Physical Review Letters, Vol. 41, Issue 5 https://doi.org/10.1103/PhysRevLett.41.339	journal	July 1978
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists Hermann, Klaus https://doi.org/10.1002/9783527633296	book	February 2011
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions Ångqvist, Mattias; Muñoz, William A.; Rahm, J. Magnus Advanced Theory and Simulations, Vol. 2, Issue 7 https://doi.org/10.1002/adts.201900015	journal	May 2019
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
Relaxation of Crystals with the Quasi-Newton Method Pfrommer, Bernd G.; Côté, Michel; Louie, Steven G. Journal of Computational Physics, Vol. 131, Issue 1 https://doi.org/10.1006/jcph.1996.5612	journal	February 1997
Representations of quasi-Newton matrices and their use in limited memory methods Byrd, Richard H.; Nocedal, Jorge; Schnabel, Robert B. Mathematical Programming, Vol. 63, Issue 1-3 https://doi.org/10.1007/BF01582063	journal	January 1994
The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation Walker, Andrew M. Physics of the Earth and Planetary Interiors, Vol. 192-193 https://doi.org/10.1016/j.pepi.2011.10.002	journal	February 2012

Similar Records

L1₀ Ordering in MnAl and FeNi Influenced by Magnetic Field and Strain

Journal Article · Sat Jul 22 00:00:00 EDT 2023 · Microscopy and Microanalysis · OSTI ID:1999594

Han, Chaoya; Lejeune, Brian; Zhang, Xiaoyu; +2 more

Accelerating Nature: Induced Atomic Order in Equiatomic FeNi

Journal Article · Sun Dec 10 00:00:00 EST 2023 · Advanced Science · OSTI ID:2229471

Lewis, Laura H.; Stamenov, Plamen S.

Related Subjects

36 MATERIALS SCIENCE
42 ENGINEERING
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Computational methods
Condensed-matter physics
Ferromagnetism
Magnetic properties and materials
Phase transitions and critical phenomena

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

Citation Formats

References (96)

Similar Records

Related Subjects