Structure phase transition and elastic properties of hafnium: First-principles study

Philosophical Magazine Letters

Volumn 91, Issue 1, 2011, Pages 61-69

  Hao, Yanjun ^a   Zhu, Jun ^a   Zhang, Lin ^a   Ren, Haisheng ^b   Qu, Jianying ^a  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

density functional theory; elastic properties; Hf; phase transition

Indexed keywords

ELASTIC CONSTANTS; ELASTICITY; HAFNIUM; HYDROSTATIC PRESSURE; PHASE TRANSITIONS;

DIFFERENT PRESSURES; ELASTIC PROPERTIES; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; PERDEW-BURKE-ERNZERHOF; PROJECTOR AUGMENTED WAVES; STRUCTURE PHASE TRANSITIONS; TRANSFORMATION PRESSURES;

DENSITY FUNCTIONAL THEORY;

EID: 78649279475     PISSN: 09500839     EISSN: 13623036     Source Type: Journal    
DOI: 10.1080/09500839.2010.529087     Document Type: Article

References (31)

1. J. Duthie and D.G. Pettifor, Phys. Rev. Lett. 38 (1977) p.564.
2. H.L. Skiver, Phys. Rev. B 31 (1985) p.1909.
3. J.S. Gyanchandani, S.C. Gupta, S.K. Sikka and R. Chidambaram, J. Phys. Condens. Matter 2 (1990) p.6457.
4. Y.K. Vohra and P.T. Spencer, Phys. Rev. Lett. 86 (2001) p.3068.
5. D.K. Deardorff and H. Kato, Trans. AIME 215 (1959) p.876.
6. H. Xia, G. Parthsarthy, H. Luo, Y.K. Vohra and A. Ruoff, Phys. Rev. B 42 (1990) p.6736.
7. R. Ahuja, J.M. Wills, B. Johansson and O. Eriksson, Phys. Rev. B 48 (1993) p.16269.
8. G. Jomard, L. Magaud and A. Pasturel, Phil. Mag. B 77 (1998) p.67.
9. P. Ravindran, L. Fast, P.A. Korzhavyi and B. Johansson, Phys. Rev B 84 (1998) p.4891.
10. L. Louail, D. Maouche, A. Roumili and A.F. Sahraoui, Mater. Lett. 58 (2008) p.2975.
11. P.E. Blö chl, Phys. Rev. B 50 (1994) p.17953.
12. G. Kresse and D. Joubert, Phys. Rev. B 59 (1999) p.1758.
13. G. Kresse and J. Furthmü ller, Phys. Rev. B 54 (1996) p.11169.
14. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) p.3865.
15. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1976) p.5188.
16. M. Methfessel and A.T. Paxton, Phys. Rev. B 40 (1989) p.3616.
17. P.E. Blö chl, O. Jepsen and O.K. Andersen, Phys. Rev. B 49 (1994) p.16223.
18. Y.J. Hao, L. Zhang, X.R. Chen, Y.H. Li and H.L. He, J. Phys. Condens. Matter 20 (2008) p.235230.
19. G.V. Sinko and N.A. Smirnov, J. Phys. Condens. Matter 14 (2002) p.6989.
20. F. Birch, Phys. Rev 71 (1947) p.809.
21. C. Kittel, Introduction to Solid State Physics, Wiley, New York, 1971.
22. J. Donohue, The Structures of the Elements, Wiley, New York, 1974.
23. S.K. Sikka, Y.K. Vohra and R. Chidambaram, Prog. Mater Sci. 27 (1982) p.245.
24. E.Y. Tonkov and E.G. Ponyatovsky, Phase Transformations of Elements Under High Pressure, CRC Press, Boca Raton, FL, 2005.
25. E.S. Fisher and C.J. Fenken, Phys. Rev 135 (1964) p.A482.
26. L. Louail, O. Krachni, A. Bouguerra and F.A. Sahraoui, Mater. Lett. 60 (2006) p.3153.
27. W.H. Gust, A.C. Holt and E.B. Royce, J. Appl. Phys. 44 (1973) p.550.
28. D.J. Steinberg, J. Phys. IV France 1 (1991) p.C3-837.
29. R. Hill, Proc. Phys. Soc. London 65 (1952) p.350.
30. O.L. Anderson, J. Phys. Chem. Solids 24 (1963) p.909.
31. E.W. Collings and J.C. Ho, Phys. Rev. B 15 (1971) p.349.