Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Source abstract
Abstract
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and includes interfaces for multiple atomistic or ab initio codes. This paper presents an overview of these features geared towards the practical use of the code. The extensions to the cluster expansion formalism needed to cover multicomponent multisublattice alloys are also formally demonstrated.
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Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Metallurgical and Alloy Processes · Advanced Materials Characterization Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (51)
Show source-provided references
1. The alloy theoretic automated toolkit: A user guide10.1016/S0364-5916(02)80006-2 ↗
2. Automating first-principles phase diagram calculations10.1361/105497102770331596 ↗
3. Self-driven lattice-model monte carlo simulations of alloy thermodynamic properties and phase diagrams10.1088/0965-0393/10/5/304 ↗
4. Generalized cluster description of multicomponent systems10.1016/0378-4371(84)90096-7 ↗
5. Ducastelle · 1991
6. Cluster approach to order-disorder transformation in alloys10.1016/S0081-1947(08)60639-6 ↗
7. First principles statistical mechanics of semiconductor alloys and intermetallic compounds
8. Spontaneous atomic ordering in semiconductor alloys: Causes, carriers, and consequences10.1557/S0883769400033364 ↗
9. Short-range-order types in binary alloys: A reflection of coherent phase stability10.1088/0953-8984/12/12/314 ↗
10. First-principles alloy theory in oxides10.1088/0965-0393/8/3/311 ↗
11. A first-principles approach to modeling alloy phase equilibria10.1007/s11837-001-0062-3 ↗
12. Open source software for materials and process modeling10.1007/s11837-008-0057-4 ↗
13. Model for configurational thermodynamics in ionic systems10.1103/PhysRevLett.74.2272 ↗
14. First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices10.1103/PhysRevLett.98.266101 ↗
15. First-principles phase stability calculations of pseudobinary alloys of (Al,Zn)3Ti with L12, DO22 and DO23 structures10.1007/s11669-006-9007-4 ↗
16. First-principles study of ternary fcc solution phases from special quasirandom structures10.1103/PhysRevB.76.144204 ↗
17. The effect of lattice vibrations on substitutional alloy thermodynamics10.1103/RevModPhys.74.11 ↗
18. A derivation of the Ising model for the computation of phase diagrams10.1016/0927-0256(93)90005-8 ↗
19. Ab initio calculation of force constants and full phonon dispersions10.1103/PhysRevLett.69.2799 ↗
20. Contribution of the vibrational free energy to phases stability in substitutional alloys: Methods and trends10.1103/PhysRevB.53.8993 ↗
21. Green’s-function approach to linear response in solids10.1103/PhysRevLett.58.1861 ↗
22. Ab initio calculation of phonon dispersions in semiconductors10.1103/PhysRevB.43.7231 ↗
23. Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory10.1103/PhysRevLett.68.3603 ↗
24. First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm10.1103/PhysRevB.55.10337 ↗
25. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory10.1103/PhysRevB.55.10355 ↗
26. Lattice dynamics of metals from density-functional perturbation theory10.1103/PhysRevB.51.6773 ↗
27. First-principles computation of the vibrational entropy of ordered and disordered Pd3V10.1103/PhysRevB.61.5972 ↗
28. Vibrational thermodynamics: coupling of chemical order and size effects10.1088/0965-0393/8/3/310 ↗
29. Using bond-length-dependent transferable force constants to predict vibrational entropies in Au–Cu, Au–Pd, and Cu–Pd alloys10.1103/PhysRevB.67.134103 ↗
30. Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al–TM (TM = Ti, Zr, Hf) alloys10.1103/PhysRevB.75.104117 ↗
31. Reaction free energies of acid attack of lithium cobaltate10.1149/1.2954958 ↗
32. Reaction free energy for proton-lithium ion exchange in lithium battery cathode materials10.1021/cm703042r ↗
33. First-principles calculations of the Zn–Zr system10.1016/j.actamat.2005.09.018 ↗
34. First-principles calculation of the Cu–Li phase diagram
35. First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, AlN–InN and GaN–InN10.1063/1.2372309 ↗
36. First principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy.10.1016/j.chemgeo.2005.08.016 ↗
37. Phase equilibria in the Fe–Co binary system10.1016/S1359-6454(01)00337-8 ↗
38. N. Saunders, COST 537 Thermochemical database for light metal alloys, in: I. Ansara, A. Dindail, M. Rand (Eds.), COST 537 Thermochemical Database for Light Metal Alloys, vol. 2, European Communities, 1998, p. 168
39. First-principles calculations of properties of bcc, fcc and hcp solid solutions in Al–TM (TM = Ti, Zr, Hf) systems: A comparison between cluster expansion and supercell methods10.1016/j.actamat.2008.03.006 ↗
40. Special quasirandom structures10.1103/PhysRevLett.65.353 ↗
41. Thermodynamic properties of binary hcp solution phases from special quasirandom structures10.1103/PhysRevB.74.024204 ↗
42. Locally self-consistent green’s function approach to the electronic structure problem10.1103/PhysRevB.56.9319 ↗
43. A complete representation of structure-property relationships in crystals10.1038/nmat2200 ↗
44. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
45. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
46. First-principles computation of material properties: The abinit software project10.1016/S0927-0256(02)00325-7 ↗
47. A brief introduction to the abinit software package10.1524/zkri.220.5.558.65066 ↗
48. The general utility lattice program10.1080/0892702031000104887 ↗
49. GULP — a computer program for the symmetry adapted simulation of solids10.1039/a606455h ↗
50. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, http://www.wien2k.at/
51. P. Giannozzi, et al. Quantum-espresso. http://www.quantum-espresso.org, http://www.pwscf.org (2008)