ADVANCED MATERIALS & PROCESSES | OCTOBER 2025 49 25. G. Kresse and J. Furthmüller, Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors using a Plane-wave Basis Set, Comput. Mater. Sci., 6:15-50, 1996. 26. G. Kresse and J. Furthmüller, Efficient Iterative Schemes for Ab Initio Total-energy Calculations using a Plane-wave Basis Set, Phys. Rev. B, 54:11169, 1996. 27. G. Kresse and D. Joubert, From Ultrasoft Pseudo- potentials to the Projector Augmented-wave Method, Phys. Rev. B, 59:1758, 1999. 28. J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 78:3865, 1996. 29. P.E. Blöchl, Projector Augmented-wave Method, Phys. Rev. B, 50:17953, 1994. 30. X. Gonze, et al., The ABINIT Project: Impact, Environment and Recent Developments, Comput. Phys. Commun., 248:107042, 2022. 31. X. Gonze, First-principles Responses of Solids to Atomic Displacements and Homogeneous Electric Fields: Implementation of a Conjugate-gradient Algorithm, Phys. Rev. B, 55:10337-10354, 1997. 32. X. Gonze and C. Lee, Dynamical Matrices, Born Effective Charges, Dielectric Permittivity Tensors, and Interatomic Force Constants from Density-functional Perturbation Theory, Phys. Rev. B, 55:10355-10368, 1997. 33. T. Makita, et al., Phonon Dispersion Relations of Premartensitic ß1-phase in AuZn Alloys, Physica B: Condensed Matter, 213–214:430-432, 1995. 34. K. Krompholz, A. Weiss, and B. Bunsenges, Phys. Chem., 82:334, 1978. 35. R.J. Schiltz, T.S. Prevender, and J.F. Smith, Single Crystalline Elastic Constants of AuZn and YZn, J. Appl. Phys., 42:4680-4684, 1971. 36. Z. Wu, et al., Predicting the Martensitic Transition Temperatures in Ternary Shape Memory Alloys Ni0.5Ti0.5−xHfx from First Principles, Acta Materialia, 261:119362, 2023. 37. Z. Wu, et al., Ab Initio Investigation of the Martensitic Phase Transitions in Ternary High Temperature Shape Memory Alloys PdxNi0.5-xTi0.5, Phys. Rev. Mater., 8:063605, 2024. 38. J.B. Haskins and J.W. Lawson, Finite Temperature Properties of NiTi from First Principles Simulations: Structure, Mechanics, and Thermodynamics, J. Appl. Phys., 121:205103, 2017. 7. K. Otsuka and X. Ren, Physical Metallurgy of Ti–Ni-based Shape Memory Alloys. Progr. In Mat. Science, 50:511-678, 2005. 8. J. Ma, I. Karaman, and R.D. Noebe, High Temperature Shape Memory Alloys, Intl. Mater. Rev., 55:257-315, 2010. 9. R.W. Fonda, H.N. Jones, and R.A. Vandermeer, The Shape Memory Effect in Equiatomic TaRu and NbRu Alloys, Scr. Mater., 39:1031-1037, 1998. 10. A.M. Manzoni, et al., Martensite Crystal Structure in Ru-based High Temperature Shape Memory Alloys, Mater. Charact., 142:109-114, 2018. 11. S. Sato, et al., Shape Memory Alloys for Cryogenic Actuators, Commun. Eng., 4:124, 2025. 12. M. Sanati, et al., First-order Versus Second-order Phase Transformation in AuZn, Phys. Rev. B, 88:024110, 2013. 13. M.-S. Choi, et al., Isothermal Martensitic Transformation of the R-phase in a Ti–44Ni–6Fe at.% Alloy, Philos. Mag., 86:67, 2006. 14. X. Zhang and H. Sehitoglu, Crystallography of the B2 → R → B19′ Phase Transformations in NiTi, Mater. Sci. Eng. A, 374:292-302, 2004. 15. S. Miyazaki and K. Otsuka, Deformation and Transition Behavior Associated with the R-phase in Ti-Ni Alloys, Metall Trans A, 17:53-63, 1986. 16. K. Parlinkki and M. Parlinska-Wojtan, Lattice Dynamics of NiTi Austenite, Martensite, and R Phase, Phys. Rev. B, 66:064307, 2002. 17. L. Isaeva, et al., Lattice Dynamics of Cubic AuZn from First Principles, Phys. Rev. B, 89:104101, 2014. 18. L. Isaeva, et al., Dynamic Stabilization of Cubic AuZn, Mater. Today Proc., 2:S569-S572, 2015. 19. O. Alsalmi, et al., First-principles Study of Phase Stability of bcc XZn (X=Cu, Ag, and Au) Alloys, Phys. Rev. Mater., 2:113601, 2018. 20. O. Hellman, I.A. Abrikosov, and S.I. Simak, Lattice Dynamics of Anharmonic Solids from First Principles, Phys. Rev. B, 84:180301(R), 2011. 21. O. Hellman, et al., Temperature Dependent Effective Potential Method for Accurate Free Energy Calculations of Solids, Phys. Rev. B, 87:104111, 2013. 22. Z. Wu and J.W. Lawson, Theoretical Investigation of Phase Transitions in the Shape Memory Alloy NiTi, Phys. Rev. B, 106:L140102, 2022. 23. G. Kresse and J. Hafner, Ab Initio Molecular Dynamics for Liquid Metals, Phys. Rev. B, 47:558(R), 1993. 24. G. Kresse and J. Hafner, Ab Initio Molecular-dynamics Simulation of the Liquid-metal–Amorphous-semiconductor Transition in Germanium, Phys. Rev. B, 49:14251, 1994. FEATURE 13
RkJQdWJsaXNoZXIy MTYyMzk3NQ==