Structure, elastic and thermodynamic properties of the NiP system from first-principles calculations

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 35, Issue 3, 2011, Pages 284-291

  Zhao, Dongdong ^a   Zhou, Liangcai ^a   Du, Yong ^a   Wang, Aijun ^a   Peng, Yingbiao ^a   Kong, Yi ^a   Sha, Chunsheng ^a   Ouyang, Yifang ^b   Zhang, Wenqing ^c  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b GUANGXI UNIVERSITY   (China)

^c SHANGHAI INSTITUTE OF CERAMICS   (China)

Author keywords

Elastic constants; First principles; NiP; Thermodynamic properties

Indexed keywords

CONSTANT PRESSURES; ELASTIC PROPERTIES; ELASTIC STIFFNESS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; NIP; POISSON'S RATIO; SYSTEMATIC INVESTIGATIONS; THERMODYNAMIC MODELLING; YOUNG'S MODULUS;

CALCULATIONS; ELASTIC MODULI; ELASTICITY; FREE ENERGY; POISSON RATIO;

THERMODYNAMICS;

EID: 79955873418     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2011.03.002     Document Type: Article

References (51)

1. I. Apachitei, F.D. Tichelaar, J. Duszczyk, and L. Katgerman Surf. Coat. Technol. 149 2002 263 278
2. D.Y. Ding, J.N. Wang, Z.L. Cao, J.H. Dai, and F. Yu Chem. Phys. Lett. 371 2003 333 336
3. W.-Y. Chen, and J.-G. Duh Surf. Coat. Technol. 177178 2004 222 226
4. K.-H. Hou, M.-C. Jeng, and M.-D. Ger J. Alloys Compd. 437 2007 289 297
5. K.-H. Hou, M.-C. Jeng, and M.-D. Ger Wear 262 2007 833 844
6. X. Liu, J. Chen, and J. Zhang Catal. Commun. 8 2007 1905 1909
7. C.K. Lee Surf. Coat. Technol. 202 2008 4868 4874
8. S.-S. Tzeng, and Y.-H. Lin Carbon 46 2008 555 558
9. J.A. Rodriguez, J.-Y. Kim, J.C. Hanson, S.J. Sawhill, and M.E. Bussell J. Phys. Chem. B 107 2003 6276 6285
10. J.-H. Shim, H.-J. Chung, and D.N. Lee J. Alloys Compd. 282 1999 175 181
11. Z.-K. Liu J. Phase Equilib. Diff. 30 2009 517 534
12. W. Friedrich, and S. Gerhard Z. Elektrochem. Angew. Phys. Chem. 47 1941 222 238
13. C.E. Myers, and T.J. Conti J. Electrochem. Soc. 132 1985 454 457
14. K.J. Lee, P. Nash, ASM International: Materials Park, OH, 235, 1991.
15. A.I. Zaitsev, and N.E. Zaitseva Dokl. Phys. Chem. 387 2002 295 298
16. S. Delsante, C. Schmetterer, H. Ipser, and G. Borzone J. Chem. Eng. Data 55 2010 3468 3473
17. E.A. Owen, and E.L. Yates Phil. Mag. 21 1936 809 819
18. S. Rundqvist, and E. Larsson Acta Chem. Scand. 13 1959 551 560
19. S. Rundqvist Acta Chem. Scand. 16 1962 992 998
20. S. Rundqvist, E. Hassler, and L. Lundvik Acta Chem. Scand. 16 1962 242 243
21. E. Larsson Ark. Kemi. 23 1965 335 365
22. M. Elfstroem Acta Chem. Scand. 19 1965 1694 1704
23. P.C. Donohue, T.A. Bither, and H.S. Young Inorg. Chem. 7 1968 998 1001
24. S. Rundqvist, and N.O. Ersson Ark. Kemi. 30 1969 103 115
25. S.V. Orishchin, V.S. Babizhet'sky, and Yu.B. Kuz'ma Kristallografiya 45 2000 974 975
26. H. Okudera, R.E. Dinnebier, and A. Simon Z. Krist. 220 2005 259 264
27. S.-L. Shang, Y. Wang, D.E. Kim, and Z.-K. Liu Comput. Mater. Sci. 47 2009 1040 1048
28. C. Ravi, and C. Wolverton Acta Mater. 52 2004 4213 4227
29. S. Shang, Y. Wang, and Z.-K. Liu Appl. Phys. Lett. 90 2007 101909
30. A.J. Wang, S.L. Shang, Y. Du, Y. Kong, L.J. Zhang, L. Chen, D.D. Zhao, and Z.-K. Liu Comput. Mater. Sci. 48 2010 705 709
31. H. Zhang, S.L. Shang, Y. Wang, A. Saengdeejing, L.-Q. Chen, and Z.-K. Liu Acta Mater. 58 2010 4012 4018
32. R. Arroyave, D. Shin, and Z.-K. Liu Acta Mater. 53 2005 1809 1819
33. Z.-G. Mei, S.-L. Shang, Y. Wang, and Z.-K. Liu Phys. Rev. B 80 2009 104116
34. B. Fultz Prog. Mater. Sci. 55 2009 247 352
35. Y. Wang, Z.-K. Liu, and L.-Q. Chen Acta Mater. 52 2004 2665 2671
36. Y. Kong, W. Xiong, H. Guo, W. Sun, Y. Du, and Y. Zhou CALPHAD 34 2010 245 251
37. G. Kresse, and J. Furthmiiller Comput. Mater. Sci. 6 1996 15 50
38. G. Kresse, and J. Furthmller Phys. Rev. B 54 1996 11169 11186
39. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
40. P.E. Blöchl Phys. Rev. B 50 1994 17953 17979
41. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
42. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
43. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223 16233
44. A. van de Walle CALPHAD 33 2009 266 278
45. M.H.F. Sluiter, M. Weinert, and Y. Kawazoe Phys. Rev. B 59 1999 4100 4111
46. X.-Q. Chen, and R. Podloucky CALPHAD 30 2006 266 269
47. J. Ren, J. Wang, J. Li, and W. Li J. Fuel Chem. Technol. 35 2007 458 464
48. M.E. Schlesinger Chem. Rev. 102 2002 4267 4301
49. R. Hill Proc. Phys. Soc. London, Sect. A 65 1952 349 354
50. Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu, and J. Meng Phys. Rev. B 76 2007 054115
51. I.N. Frantsevich, F.F. Voronov, S.A. Bokuta, Naukova Dumka, in: I.N. Franstsevich (ed.), Kiev, 1983.