Lattice dynamics and thermodynamics of molybdenum from first-principles calculations

Journal of Physical Chemistry B

Volumn 114, Issue 1, 2010, Pages 298-310

  Zeng, Zhao Yi ^a,b   Hu, Cui E ^a,b   Cai, Ling Cang ^b   Chen, Xiang Rong ^a,c   Jing, Fu Qian ^a,b  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACOUSTIC DISPERSION; CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; DISPERSIONS; EQUATIONS OF STATE; MOLYBDENUM; PHASE TRANSITIONS; PHONONS; SOLIDS; STRAIN MEASUREMENT;

BCC PHASE; BODY-CENTERED-CUBIC (BCC) STRUCTURES; FCC PHASE; FIRST-PRINCIPLES CALCULATION; HEAT CAPACITIES; HIGH TEMPERATURE AND PRESSURE; HIGHER TEMPERATURES; IMAGINARY FREQUENCY; LATTICE DYNAMICS; PHONON CALCULATION; PHONON DISPERSION CURVES; PRESSURE INCREASE; STRUCTURAL INSTABILITY; THERMAL EQUATIONS; THERMAL EXPANSION COEFFICIENTS; THERMAL PROPERTIES; ZERO PRESSURE; ZERO TEMPERATURES;

THERMAL EXPANSION;

EID: 75649084890     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9073637     Document Type: Article

References (62)

1. Mao, H. K.; Bell, P. M.; Shaner, J. W.; Steinberg, D. J. J. Appl. Phys. 1978, 49, 3276.
2. Berezine, B. Y.; Chekhovski, V. Y.; Sheindlin, A. E. High Temp. High Press. 1971, 3, 301.
3. Hixson, R. S.; Boness, D. A.; Shaner, J. W.; Moriarty, J. A. Phys. Rev. Lett. 1989, 62, 637.
4. Vohra, Y. K.; Ruoff, A. L. Phys. Rev. B 1990, 42, 8651.
5. Ruoff, A. L.; Xia, H.; Xia, Q. Rev. Sci. lustrum. 1992, 63, 4342.
6. Moriarty, J. A. Phys. Rev. B 1992, 45, 2004.
7. Boettger, J. C. J. Phys.: Condens. Matter 1999, 11, 3237.
8. Christensen, N. E.; Ruoff, A. L.; Rodriguez, C. O. Phys. Rev. B 1995, 52, 9121.
9. Belonoshko, A. B.; Simak, S. I.; Kochetov, A. E.; Johansson, B.; Burakovsky, L.; Preston, D. L. Phys. Rev. Lett. 2004, 92, 195701.
10. Belonoshko, A. B.; Burakovsky, L.; Chen, S. P.; Johansson, B.; Mikhaylushkin, A. S.; Preston, D. L.; Simak, S. I.; Swift, D. C. Phys. Rev. Lett. 2008, 100, 135701.
11. Cazorla, C.; Alfe, D.; Gillan, M. J. Phys. Rev. Lett. 2008, 101, 049601.
12. Errandonea, D. J. Phys.: Condens. Matter 2004, 16, 8801.
13. Errandonea, D. Physica B 2005, 357, 356.
14. Errandonea, D. J. Phys. Chem. Solids 2006, 67, 2018.
15. Errandonea, D.; Schwager, B.; Ditz, R.; Gessmann, C.; Boehler, R.; Ross, M. Phys. Rev. B 2001, 63, 132104.
16. Errandonea, D.; Somayazulu, M.; usermann, D. H.; Mao, H. K. J. Phys.: Condens. Matter 2003, 15, 7635.
17. Santamaría-Pérez, D.; Ross, M.; Errandonea, D.; Mukherjee, G. D.; Mezouar, M.; Boehler, R. J. Chem. Phys. 2009, 130, 124509.
18. Brown, J. M.; Shaner, J. W. Shock Waves in Condensed Matter; Elsevier: New York, 1984.
19. Burakovsky, L.; Preston, D. L.; Silbar, R. R. J. Appl. Phys. 2000, 88, 6294.
20. Mukherjee, S.; Cohen, R. E.; Gulseren, O. J. Phys.: Condens. Matter 2003, 15, 855.
21. Ross, M.; Boehler, R.; Japel, S. J. Phys. Chem. Solids 2006, 67, 2178.
22. Verma, A. K.; Rao, R. S.; Godwal, B. K. J. Phys.: Condens. Matter 2004, 16, 4799.
23. Cazorla, C.; Gillan, M. J.; Taioli, S.; Alfe, D. J. Phys: Conf. Ser. 2008, 121, 012009.
24. Powell, B. M.; Martel, P.; Woods, A. D. B. Phys. Rev. 1968, 171, 727.
25. Woods, A. D. B.; Chen, S. H. Solid State Commun. 1964, 2, 233.
26. Zarestky, J.; Stassis, C.; Harmon, B. N.; Ho, K.-M.; Fu, C. L. Phys. Rev. B 1983, 28, 697.
27. Haas, H.; Wang, C. Z.; Ho, K. M.; Fahnle, M.; Elsasser, C. J. Phys.: Condens. Matter 1999, 11, 5455.
28. Farber, D. L.; Krisch, M.; Antonangeli, D.; Beraud, A.; Badro, J.; Occelli, F.; Orlikowski, D. Phys. Rev. Lett. 2006, 96, 115502.
29. Cazorla, C.; Gillan, M. J.; Taioli, S.; Alfe, D. J. Chem. Phys. 2007, 126, 194502.
30. Ouyang, G.; Sun, C. Q.; Zhu, W.-G. J. Phys. Chem. B 2008, 112, 5027.
31. Baroni, S.; Giannozzi, P.; Testa, A. Phys. Rev. Lett. 1987, 58, 1861.
32. Baroni, S.; Gironcoli, S. d.; Corso, A. D.; Giannozzi, P. Rev. Mod. Phys. 2001, 73, 515.
33. Baroni, S.; Corso, A. D.; Gironcoli, S. d.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; Scandolo, S.; Chiarotti, G.; Focher, P.; Pasquarello, A.; Laasonen, K.; Trave, A.; Car, R.; Marzari, N.; Kokalj, A. program available at http://www.pwscf.org/
34. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
35. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
36. Fast, L.; Wills, J. M.; Johansson, B.; Eriksson, O. Phys. Rev. B 1995, 51, 17431.
37. Sin'ko, G. V. Phys. Rev. B 2008, 77, 104118.
38. Sin'ko, G. V.; Smirnov, N. A. J. Phys.: Condens. Matter 2002, 14, 6989.
39. Birch, F. J. Geovhys. Res. 1978, 83, 1257.
40. Birch, F. J. Geovhys. Res. 1986, 91, 4949.
41. Ming, L.; Manghnani, M. H. J. Appl. Phys. 1978, 49, 208.
42. Duffy, T. S.; Shen, G. Y.; Shu, J. F.; Mao, H. K.; Hemley, R. J.; K.Singh, A. J. Appl. Phys. 1999, 86, 6729.
43. Hill, R. Proc. Phys. Soc. London 1952, 65, 350.
44. McQueen, R. G.; Marsh, S. P.; Taylor, J. W.; Fritz, J. N.; Carter, W. J. High- Velocity Impact Phenomena; Academic Press: New York, 1970.
45. Hixson, R. S.; Fritz, J. N. J. Appl. Phys. 1992, 71, 1721.
46. Wang, Y.; Chen, D.; Zhang, X. Phys. Rev. Lett. 2000, 84, 3220.
47. Miiller, A. P.; Cezairliyan, A. Int. J. Thermovhys. 1985, 6, 695.
48. Miller, G. H.; Ahrens, T. J.; Stplper, E. M. J. Appl. Phys. 1988, 63, 4469.
49. Marsh, S. P. LASL Shock Hugoniot Data; University of California Press: Berkeley, California, 1980.
50. Luo, S.-N.; Ahrens, T. J. J. Appl. Phys. 2003, 82, 1836.
51. Cohen, R. E.; Gülseren, O. Phys. Rev. B 2001, 63, 224101.
52. Liu, Z.-L.; Cai, L.-C.; Chen, X.-R.; Wu, Q.; Jing, F.-Q. J. Phys.: Condens. Matter 2009, 21, 095408.
53. Alfè, D.; Price, G. D.; Gillan, M. J. Phys. Rev. B 2001, 64, 045123.
54. Sha, X.; Cohen, R. E. Phys. Rev. B 2006, 73, 104303.
55. Sun, T.; Umemoto, K.; Wu, Z.; Zheng, J.-C.; Wentzcovitch, R. M. Phys. Rev. B 2008, 78, 024304.
56. Greeff, C. W.; Graf, M. J. Phys. Rev. B 2004, 69, 054107.
57. Souvatzis, P.; Eriksson, O. Phys. Rev. B 2008, 77, 024110.
58. Kirby, R. K.; Hahn, T. A.; Rothrock, B. D. AIP Handbook; McGraw-Hill: New York, 1972; Vol. Chap. 4.
59. Moruzzi, V. L.; Janak, J. F. Phys. Rev. B 1988, 37, 790.
60. Guillermet, A. F.; Grimvall, G. Phys. Rev. B 1991, 44, 4332.
61. Wills, J. M.; Harrison, W. A. Phys. Rev. B 1983, 28, 4363.
62. Asimow, P. D.; Sun, D.; Ahrens, T. J. Phys. Earth Planet. Inter. 2009, 174, 302.