journal article·2025-06

Multicomponent cluster variation method: Application to high entropy alloys

Vikas Jindal, Shrikant Lele

Calphad· Volume 89
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OpenAlex topics: High Entropy Alloys Studies · High-Temperature Coating Behaviors · Additive Manufacturing Materials and Processes

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References (97)

Show source-provided references
1. Generalized cluster description of multicomponent systems10.1016/0378-4371(84)90096-7 ↗
2. First-principles phase-stability study of fcc alloys in the Ti-Al system10.1103/PhysRevB.46.5055 ↗
3. First-principles calculations of bulk and interfacial thermodynamic properties for fcc-based Al-Sc alloys10.1103/PhysRevB.57.11265 ↗
4. Structural complexity in binary bcc ground states: the case of bcc Mo-Ta10.1103/PhysRevB.69.020103 ↗
5. Density-functional theory applied to phase transformations in transition-metal alloys10.1103/PhysRevB.27.5169 ↗
6. AFLOW: an automatic framework for high-throughput materials discovery10.1016/j.commatsci.2012.02.005 ↗
7. Cluster approach to order-disorder transformations in alloys10.1016/S0081-1947(08)60639-6 ↗
8. Cluster expansions in multicomponent systems: precise expansions from noisy databases10.1088/0953-8984/19/40/406206 ↗
9. Spin-cluster expansion: parametrization of the general adiabatic magnetic energy surface with ab initio accuracy10.1103/PhysRevB.69.104404 ↗
10. Linear-programming method for obtaining effective cluster interactions in alloys from total-energy calculations: application to the fcc Pd-V system10.1103/PhysRevB.51.67 ↗
11. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: a comparison of cluster expansion and supercell methods10.1016/j.actamat.2008.03.006 ↗
12. Evolutionary approach for determining first-principles Hamiltonians10.1038/nmat1374 ↗
13. UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input10.1088/0965-0393/17/5/055003 ↗
14. Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations10.1103/PhysRevB.72.144109 ↗
15. First-principles statistical mechanics of structural stability of intermetallic compounds10.1103/PhysRevB.44.512 ↗
16. First-principles calculation of semiconductor-alloy phase diagrams10.1103/PhysRevLett.58.49 ↗
17. Vibrational thermodynamics: coupling of chemical order and size effects10.1088/0965-0393/8/3/310 ↗
18. First-principles calculation of phase equilibria in the aluminum lithium system10.1103/PhysRevB.42.10460 ↗
19. Cluster expansion method for adsorption: application to hydrogen chemisorption on graphene10.1103/PhysRevB.68.085410 ↗
20. First-principles investigation of phase stability in LixCoO210.1103/PhysRevB.58.2975 ↗
21. First-principles theory of ionic diffusion with nondilute carriers10.1103/PhysRevB.64.184307 ↗
22. Cluster expansion method and its application in computational materials science10.1016/j.commatsci.2016.08.034 ↗
23. Foundations and practical implementations of the cluster expansion10.1007/s11669-017-0521-3 ↗
24. Renormalized interactions in truncated cluster expansions10.1103/PhysRevB.99.134206 ↗
25. Generalized Flinn operators with applications to multi-component alloys10.1016/S0022-3697(73)80114-3 ↗
26. Inden · 1991 · vol. 5 · 497
27. Transformations among CE-CVM model parameters for multicomponent systems10.1007/BF02711263 ↗
28. Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit10.1016/j.calphad.2008.12.005 ↗
29. Cluster expansions for thermodynamics and kinetics of multicomponent alloys
30. Configurational entropy in multicomponent alloys: matrix formulation from ab initio based Hamiltonian and application to the FCC Cr-Fe-Mn-Ni system10.3390/e21010068 ↗
31. Multicomponent formalism in the mean-field approximation: a geometric interpretation of Chebychev polynomials10.1016/0378-4371(91)90065-K ↗
32. Approximate solutions to the cluster variation free energies by the variable basis cluster expansion10.1016/j.commatsci.2016.05.035 ↗
33. Cluster expansions of alloy energetics in ternary intermetallics10.1103/PhysRevB.49.8627 ↗
34. Thermodynamics of dilute binary solid solutions using the cluster variation method
35. Analytical solutions for the correlation functions of perfectly ordered binary phases based on bcc, fcc and cph structures using cluster variation method10.1016/j.calphad.2020.101773 ↗
36. Algebraic representation of thermodynamic properties and the classification of solutions10.1021/ie50458a036 ↗
37. Lukas · 2007
38. Computational thermodynamics of Sc–Zr and Sc–Ti alloys using cluster variation method10.1007/s10853-008-3197-6 ↗
39. Entropic stabilization and descriptors of structural transformation in high entropy alloys10.1016/j.actamat.2023.119077 ↗
40. Correlation functions of disordered binary alloys. I10.1103/PhysRev.142.418 ↗
41. Invariance of truncated cluster expansions for first-principles alloy thermodynamics10.1103/PhysRevB.71.212201 ↗
42. Cluster expansion and the configurational theory of alloys10.1103/PhysRevB.81.224202 ↗
43. A thermodynamic assessment of the Cr–Mo system using CE-CVM10.1016/j.calphad.2013.10.003 ↗
44. A discussion of methods of calculating phase diagrams10.1007/BF02868269 ↗
45. Some viewpoints on the use of a computer for calculating phase diagrams10.1016/0378-4363(81)91000-7 ↗
46. Thermodynamic Re-assessment of the Nb-Zr system using the CE–CVM model for solid solution phases10.1007/s11669-022-00959-4 ↗
47. First-principles calculations and thermodynamic assessment of the Nb–V system using CE-CVM10.1016/j.calphad.2022.102439 ↗
48. Modeling short-range ordering in binary BCC Ti-X (X = Nb, V, Zr) alloys using CE-CVM10.1007/s11669-022-00989-y ↗
49. Kaufman · 1970
50. The Nb−Ti (Niobium-Titanium) system10.1007/BF02873704 ↗
51. Murray · 1987
52. Thermodynamic calculation of Nb-Ti-V phase diagram10.1016/0364-5916(94)90008-6 ↗
53. Thermodynamic assessment of the Nb-Ti system10.1016/S0364-5916(01)00051-7 ↗
54. Calculation of existence domains and optimized phase diagram for the Nb-Ti binary alloy system using computational methods10.1007/s11669-020-00843-z ↗
55. Calculation of the phase diagrams for the vanadium-chromium, vanadium-niobium, and chromium-niobium systems in terms of the regular solution approximation
56. Synthesis of azeotropic and two terminal solid solution type binary diagrams10.1016/0364-5916(79)90011-7 ↗
57. The Nb−V (Niobium-Vanadium) system10.1007/BF02880319 ↗
58. Rudy · 1969 · 110
59. Experimental determination and thermodynamic description of the Nb-V binary system10.1016/j.jallcom.2018.07.254 ↗
60. The Nb-Zr (Niobium-Zirconium) system10.1007/BF02873409 ↗
61. Thermodynamic analysis of the stable phases in the Zr - Nb system and calculation of the phase diagram
62. Experimental investigations and thermodynamic modelling of the Cr–Nb–Sn–Zr system10.1016/j.calphad.2018.11.002 ↗
63. The Ti−V (Titanium-Vanadium) system10.1007/BF02873703 ↗
64. System Ti-V
65. Thermodynamic and kinetic modeling of the Cr-Ti-V system10.1361/105497102770331569 ↗
66. Mixing enthalpies of alloys with dynamical instability: bcc Ti-V system10.1016/j.actamat.2020.01.056 ↗
67. The Ti−Zr (Titanium-Zirconium) system10.1007/BF02881478 ↗
68. Thermodynamic assessment of the Ti-Zr system and calculation of the Nb-Ti-Zr phase diagram10.1016/0925-8388(94)90019-1 ↗
69. Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems10.1007/s11106-008-9039-x ↗
70. Experimental investigation and thermodynamic modeling of the Ti–V–Zr system10.1016/j.calphad.2016.09.003 ↗
71. Mixing enthalpy measurements of liquid Ti-Zr , Fe-Ti-Zr and Fe-Ni-Zr
72. Calphad : computer coupling of phase diagrams and thermodynamic modelling of Ti-Zr-N system10.1016/j.calphad.2016.12.003 ↗
73. System V-Zr
74. Thermodynamic assessments of the phase diagrams of the hafnium-vanadium and vanadium-zirconium systems10.1007/s11669-005-0056-x ↗
75. First-principles calculations and thermodynamic modeling of the V–Zr system10.1016/j.calphad.2011.07.003 ↗
76. Thermodynamic modeling of the V–Zr system supported by key experiments10.1016/j.calphad.2016.03.008 ↗
77. Vanadium-zirconium alloy system
78. Phase diagram of titanium- vanadium-niobium system
79. The constitution of some vanadium-base binary and ternary systems and the ageing characteristics of selected ternary alloys10.1016/0022-5088(61)90032-7 ↗
80. The Nb-Ti-V system (Niobium-Titanium-Vanadium)10.1007/BF02649927 ↗
81. Effect of Mo and Nb on the phase equilibrium of the Ti–Cr–V ternary system in the non-burning β-Ti alloy region10.1016/S0925-8388(99)00557-5 ↗
82. Assessment of atomic mobilities for bcc phase in the Ti-Nb-V system10.1007/s11669-020-00801-9 ↗
83. The phase equilibria of the Ti–V–M (M = Si, Nb, Ta) ternary systems10.1016/j.intermet.2020.106701 ↗
84. Study of Nb-Zr-Ti phase diagram (studies of hard superconductor, II)10.2320/jinstmet1952.30.2_139 ↗
85. Calculation of isothermal sections of three ternary Ti-Zr-X systems10.1016/1359-6462(96)00006-1 ↗
86. Thermodynamic calculation of phase equilibria in the Nb-Ni-Ti-Zr quaternary system10.2320/matertrans.48.89 ↗
87. Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its implications for phase stability of Ti bio-implant materials10.1016/j.calphad.2018.02.004 ↗
88. A re-assessment of the monotectoid loop (β-Nb+β-Zr) in the niobium–zirconium system10.1107/S0021889872010076 ↗
89. Korniyenko · 2010 · 533
90. Prediction of the phase composition of high-entropy ?lloys based on Cr–Nb–Ti–V–Zr using the Calphad method10.1134/S0031918X19040069 ↗
91. The Ti-V-Zr system (titanium-vanadium-zirconium)10.1007/BF02667490 ↗
92. Das dreistoffsystem titan-vanadin-zirkon10.1515/ijmr-1958-490406 ↗
93. Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis10.1016/j.scriptamat.2021.114000 ↗
94. The number of independent pair-correlation functions in multicomponent systems10.1107/S0021889871006174 ↗
95. Quantitative description of atomic architecture in solid solutions: a generalized theory for multicomponent short-range order10.1103/PhysRevB.82.132201 ↗
96. Quantifying multipoint ordering in alloys10.1103/PhysRevB.104.054109 ↗
97. Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering10.1073/pnas.2211787120 ↗