Structural, electronic, elastic and thermodynamic properties of AlSi 2RE (RE = La, Ce, Pr and Nd) from first-principle calculations

Computational Materials Science

Volumn 50, Issue 12, 2011, Pages 3303-3310

  Pang, Mingjun ^a   Zhan, Yongzhong ^a   Wang, Haizhou ^a   Jiang, Wenping ^a   Du, Yong ^b  

^a GUANGXI UNIVERSITY   (China)

^b CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

Elastic; Electronic; First principles; Structural; Thermodynamic property

Indexed keywords

4F-ELECTRONS; COULOMB CORRELATIONS; ELASTIC; ELECTRONIC; EXPERIMENTAL DATA; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES; HOOKE'S LAW; INTERNAL ENERGIES; LSDA + U; POISSON'S RATIO; POLYCRYSTALLINE; STRESS-STRAIN FUNCTIONS; STRUCTURAL; STRUCTURAL PARAMETER; TEMPERATURE DEPENDENCE; TERNARY INTERMETALLIC COMPOUND; YOUNG'S MODULUS;

ALUMINUM; CALCULATIONS; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; ELECTRONIC STRUCTURE; FUNCTIONAL MATERIALS; INTERMETALLICS; NEODYMIUM; POISSON RATIO; THERMODYNAMICS;

CRYSTAL ATOMIC STRUCTURE;

EID: 80052022499     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.06.020     Document Type: Article

References (52)

1. T.H. Lee, Y. Kawanmra, A. Inoue, S.S. Cho, and T. Masumoto Scr. Mater. 36 1997 475
2. G. Du, J.W. Deng, Y.L. Wang, D.S. Yan, and L.J. Rong Scr. Mater. 61 2009 532
3. W.X. Shi, B. Gao, G.F. Tu, and S.W. Li J. Alloys Compd. 508 2010 480
4. S.A. Kori, and T.M. Chandrashekharaiah Wear 263 2007 745
5. S.S. Wang, M.D. Cheng, L.C. Tsao, and T.H. Chuang Mater. Charact. 47 2001 401
6. W.R. Osório, L.R. Garcia, P.R. Goulart, and A. Garcia Mater. Chem. Phys. 106 2007 343
7. H.R. Ammar, A.M. Samuel, and F.H. Samuel Mater. Sci. Eng. A 473 2008 65
8. H.X. Geng, H.R. Geng, and X.Y. Xue Mater. Charact. 51 2003 29
9. H.K. Yi, and D. Zhang Mater. Lett. 57 2003 2523
10. J.Y. Chang, G.H. Kim, I.G. Moon, and C.S. Choi Scr. Mater. 39 1998 307
11. C.L. Xu, Q.C. Jiang, Y.F. Yang, H.Y. Wang, and J.G. Wang J. Alloys Compd. 422 1996 L1
12. K. Nogita, A. Knuutinen, S.D. McDonald, and A.K. Dahle J. Light Met. 1 2001 219
13. M.L. Kharakterova, D.G. Eskin, and L.S. Toropova Acta Metall. Mater. 42 1994 2285
14. S. Bobeva, P.H. Tobash, V. Fritsch, J.D. Thompson, M.F. Hundley, J.L. Sarrao, and Z. Fisk J. Solid State Chem. 178 2005 2091
15. H. Flandorfer, D. Kaczorowski, J. Gröbner, P. Rogl, R. Wouters, C. Godart, and A. Kostikas J. Solid State Chem. 137 1998 191
16. C. Kranenberg, D. Johrendt, A. Mewis, R. Pöttgen, G. Kotzyba, C. Rosenhahn, B.D. Mosel, and C. Zener Solid State Sci. 2 2000 215
17. P.H. Tobash, and S. Bobev J. Alloys Compd. 418 2006 58
18. D. Vanderbilt Phys. Rev. B 41 1990 7892
19. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark J. Phys.: Condens. Matter 14 2002 2717
20. B. Hammer, L.B. Hansen, and J.K. Nørskov Phys. Rev. B 59 1999 413
21. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
22. B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen J. Comput. Phys. 131 1997 233
23. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
24. C. Kranenberg, D. Johrendt, A. Mewis, and W. Kockelmann Z. Naturforsch. B 56 2001 620
25. H. Flandorfer, and P. Rogl J. Solid State Chem. 127 1996 308
26. N. Muts, R. Gladyshevskii, and E. Gladyshevskii J. Alloys Compd. 402 2005 66
27. N. Lyaskovska, O. Romaniv, N. Semus'o, and E. Gladyshevskii J. Alloys Compd. 367 2004 180
28. F. Birch J. Geophys. Res. 83 1978 1257
29. V.I. Anisimov, and O. Gunnarsson Phys. Rev. B 43 1991 7570
30. A. Svane, W.M. Temmerman, Z. Szotek, L. Petit, P. Strange, and H. Winter Phys. Rev. B 62 2000 13394
31. I.D. Prodan, G.E. Scuseria, and R.L. Martin Phys. Rev. B 76 2007 033101
32. I. Prodan, G. Scuseria, J. Sordo, K. Kudin, and R. Martin J. Chem. Phys. 123 2005 014703
33. S.L. Dudarev, D.N. Manh, and A.P. Sutton Philos. Mag. B 75 1997 613
34. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 505
35. J. Feng, B. Xiao, C.L. Wan, Z.X. Qu, Z.C. Huang, J.C. Chen, R. Zhou, and W. Pan Acta Mater. 59 2011 1742
36. V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein J. Phys.: Condens. Matter 9 1997 767
37. J.Y. Wang, and Y.C. Zhou Phys. Rev. B 69 2004 214111
38. J.F Nye Propriétés Physiques des Matériaux 1961 Dunod Paris
39. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, and J. Meng Phys. Rev. B 76 2007 054115
40. V. Tvergaard, and J.W. Hutchinson J. Am. Ceram. Soc. 71 1998 1571988
41. C. Zener Elasticity and Anelasticity of Metals 1948 University of Chicago Chicago
42. W. Voigt Lehrbuch de Kristallphysik 1928 Terubner Leipzig
43. A. Reuss Z. Angew. Math. Mech. 9 1929 49
44. R. Hill Proc. Phys. Soc., Lond. Sect. A 65 1952 349
45. C. Li, and Z.Q. Wang J. Appl. Phys. 107 2010 123511
46. W. Feng, S. Cui, H. Hu, P. Feng, Z. Zheng, Y. Guo, and Z. Gong Phys. B 405 2010 4294
47. A.M. Hao, X.C. Yang, X.M. Wang, Y. Zhu, X. Liu, and R.P. Liu J. Appl. Phys. 108 2010 063531
48. S.F. Pugh Philos. Mag. 45 1954 823
49. B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, and P.C. Schmidt Intermetallics 11 2003 23
50. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
51. E. Schreiber, O.L. Anderson, and N. Soga Elastic Constants and their Measurements 1973 McGraw-Hill New York
52. E. Tuncel, K. Colakoglu, E. Deligoz, and Y.O. Ciftci J. Phys. Chem. Solids 70 2009 371