Phase transition and elastic constants of zirconium from first-principles calculations

Journal of Physics Condensed Matter

Volumn 20, Issue 23, 2008, Pages

  Hao, Yan Jun ^a,b   Zhang, Lin ^b   Chen, Xiang Rong ^a,c   Li, Ying Hua ^b   He, Hong Liang ^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

APPROXIMATION THEORY; ELASTIC CONSTANTS; THERMAL EFFECTS; ZIRCONIUM;

FIRST-PRINCIPLES CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION (GGA);

PHASE TRANSITIONS;

EID: 44649168315     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/23/235230     Document Type: Article

References (52)

1. Gyanchandani J, Gupta S, Sikka S and Chidambaram R 1990 J. Phys.: Condens. Matter 2 6457
2. Gyanchandani J, Gupta S, Sikka S and Chidambaram R 1990 J. Phys.: Condens. Matter 2 301
3. Kutepov A L and Kutepova S G 2003 Phys. Rev. B 67 132102
4. Ahuja R, Dubrovinsky L, Dubrovinskaia N, Osorio Guillen JM, Mattesini M, Johansson B and Le Bihan T 2004 Phys. Rev. B 69 184102
5. Young D A 1991 Phase Diagrams of the Elements (Berkeley, CA: University of California Press)
6. Sikka S K, Vohra Y K and Chidambaram R 1982 Prog. Mater. Sci. 27 245
7. Xia H, Duclos S J, Ruoff A L and Vohra Y K 1990 Phys. Rev. Lett. 64 204
8. Donohue J 1974 The Structures of the Elements (New York: Wiley)
9. Olinger B and Jamieson J C 1973 High Temp. High Pressures 5 123
10. Jamieson J C 1963 Science 140 72
11. Zhao Y S et al 2005 Phys. Rev. B 71 184119
12. Akahama Y, Kobayashi M and Kawamura H 1991 J. Phys. Soc. Japan 60 3211
13. Zhang J Z et al 2005 J. Phys. Chem. Solids 66 1213
14. Liu W, Li B S, Wang L P, Zhang J Z and Zhao Y S 2007 Phys. Rev. B 76 144107
15. Bridgman P W 1952 Proc. Am. Acad. Arts Sci. 81 165
16. Xia H, Ruoff A L and Vohra Y K 1991 Phys. Rev. B 44 10374
17. Kutsar A R, Pavlovskii M N and Kamissarov V V 1984 JETP Lett. 39 480
18. Song S G and Gray G T III 1995 Phil. Mag. A 71 275
19. McQueen R G, Marsh S P, Taylor J W, Fritz J N and Carter W J 1970 High Velocity Impact Phenomena ed R Kinslow (New York: Academic)
20. Cerreta E, Gray G T III, Hixson R S, Rigg P A and Brown D W 2005 Acta Mater. 53 1758
21. Jyoti G and Gupta S C 1994 J. Phys.: Condens. Matter 6 10273
22. Ostanin S A and Trubitsin V Y 1998 Phys. Rev. B 57 13485
23. Jona F and Marcus P M 2003 J. Phys.: Condens. Matter 15 5009
24. Schnell I and Albers R C 2006 J. Phys.: Condens. Matter 18 1483
25. Joshi K D, Jyoti G, Gupta S C and Sikka S K 2002 J. Phys.: Condens. Matter 14 10921
26. Ravindran P, Fast Lars, Korzhavyi P A, Johansson B, Wills JM and Eriksson O 1998 J. Appl. Phys. 84 4891
27. Louail L, Maouche D, Roumili A and Ali Sahraoui F 2004 Mater. Lett. 58 2975
28. Clouet E, Sanchez J M and Sigli C 2002 Phys. Rev. B 65 094105
29. Ikehata H, Nagasako N, Furuta T, Fukumoto A, Miwa K and Saito T 2004 Phys. Rev. B 70 174113
30. Schnell I, Jones M D, Rudin S P and Albers R C 2006 Phys. Rev. B 74 054104
31. Oh D J and Johnson R A 1989 J. Nucl. Mater. 169 5
32. Kim Y M, Lee B J and Baskes M I 2006 Phys. Rev. B 74 014101
33. Baskes M I and Johnson R A 1994 Modelling Simul. Mater. Sci. Eng. 2 147
34. Blöchl P E 1994 Phys. Rev. B 50 17953
35. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
36. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
37. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson MR, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
38. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
39. Sin'ko G V and Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
40. Hao Y J, Chen X R, Cui H L and Bai Y L 2006 Physica B 382 118
41. Wang H Y, Chen X R, Zhu W J and Cheng Y 2005 Phys. Rev. B 72 172502
42. Guo H Z, Chen X R, Zhu J, Cai L C and Gao J 2005 Chin. Phys. Lett. 22 1764
43. Vinet P, Rose J H, Ferrante J and Smith J R 1989 J. Phys.: Condens. Matter 1 1941
44. Barrett C S and Massalski T B 1966 Structure of Metals (New York: McGraw-Hill)
45. Heiming A, Petry W, Trampenau J, Alba M, Herzig C, Schober H R and Vogl G 1991 Phys. Rev. B 43 10948
46. Willaime F and Massobrio C 1991 Phys. Rev. B 43 11653
47. Cleri F and Rosato V 1993 Phys. Rev. B 48 22
48. Greeff C W 2005 Modelling Simul. Mater. Sci. Eng. 13 1015
49. Brandes E A 1983 Smithells Metals Reference Book (London: Butterworth)
50. Hill R 1952 Proc. Phys. Soc. London 65 350
51. Schreiber E, Anderson O L and Soga N 1973 Elastic Constants and their Measurements (New York: McGraw-Hill)
52. Born M and Huang K 1954 Dynamical Theory of Crystal Lattices (Oxford: Clarendon)