Local stability of nonequilibrium phases.
作者： J. M. Sanchez , R. E. Watson , P. J. Craievich , M. Weinert
DOI: 10.1103/PHYSREVLETT.72.3076
关键词:
摘要: The relative structural stability of the transition metals and their alloys for a tetragonal deformation is investigated. Total energy calculations demonstrate that nonequilibrium cubic structures are [ital locally] unstable] with respect to this mode at low temperatures, i.e., elastic constants ([ital c][sub 11][minus][ital 12]) negative. Thus, these phases not appropriate reference states alloy phase diagram constructs if such do occur high temperature, local must be due in large part entropy contributions free energy.
harvard.edu
osti.gov
sci-hub.se 参考文章(11)
D G Pettifor, Theory of the crystal structures of transition metals Journal of Physics C: Solid State Physics. ,vol. 3, pp. 367- 377 ,(1970) , 10.1088/0022-3719/3/2/018
Hans L. Skriver, Crystal structure from one-electron theory Physical Review B. ,vol. 31, pp. 1909- 1923 ,(1985) , 10.1103/PHYSREVB.31.1909
J. W. Davenport, R. E. Watson, M. Weinert, Linear augmented-Slater-type-orbital method for electronic-structure calculations. III. Structural and cohesive energies of the 5d elements Lu-Au. Physical Review B. ,vol. 32, pp. 4883- 4891 ,(1985) , 10.1103/PHYSREVB.32.4883
N. Saunders, A.P. Miodownik, A.T. Dinsdale, Metastable lattice stabilities for the elements Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 12, pp. 351- 374 ,(1988) , 10.1016/0364-5916(88)90038-7
A. Fernández Guillermet, Mats Hillert, A thermodynamic analysis of the Calphad approach to phase stability of the transition metals Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 12, pp. 337- 349 ,(1988) , 10.1016/0364-5916(88)90037-5
G. W. Fernando, R. E. Watson, M. Weinert, Y. J. Wang, J. W. Davenport, Cohesion and lattice stabilities in the 5d transition metals: Full versus muffin-tin potentials Physical Review B. ,vol. 41, pp. 11813- 11821 ,(1990) , 10.1103/PHYSREVB.41.11813
T. Kraft, P. M. Marcus, M. Methfessel, M. Scheffler, Elastic constants of Cu and the instability of its bcc structure. Physical Review B. ,vol. 48, pp. 5886- 5890 ,(1993) , 10.1103/PHYSREVB.48.5886
G. W. Fernando, J. W. Davenport, R. E. Watson, M. Weinert, Full-potential linear augmented–Slater-type-orbital method Physical Review B. ,vol. 40, pp. 2757- 2766 ,(1989) , 10.1103/PHYSREVB.40.2757
G. W. Fernando, J. Mei, R. E. Watson, M. Weinert, J. W. Davenport, Cu/Pd multilayers: An atomistic structural study. Physical Review B. ,vol. 47, pp. 13636- 13642 ,(1993) , 10.1103/PHYSREVB.47.13636
Songshi Peng, Henri J. F. Jansen, Electronic structure of face-centered tetragonal iron Journal of Applied Physics. ,vol. 67, pp. 4567- 4569 ,(1990) , 10.1063/1.344872