An ab initio molecular dynamics calculation of the density of the liquid metallic alloy Al-Si12at% as a function of temperature

Intermetallics

Volumn 18, Issue 10, 2010, Pages 1818-1820

  Diaz Celaya J A ^a   Valladares, Ariel A ^a   Valladares, R M ^b  

^a INSTITUTO DE INVESTIGACIONES EN MATERIALES   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

E. ab initio calculations; E. Physical properties, miscellaneous; E. Simulations, atomistic

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ALUMINIUM ATOMS; ALUMINIUM SILICON ALLOY; ATOMIC MODELS; CUBIC CELLS; E. AB-INITIO CALCULATIONS; E. PHYSICAL; E. SIMULATIONS , ATOMISTIC; EXPERIMENTAL VALUES; FIRST PRINCIPLES MOLECULAR DYNAMICS; LIQUID METALLIC ALLOYS; LIQUID PHASE; MELTING TEMPERATURES; MINIMUM-ENERGY STRUCTURES; ROOM TEMPERATURE; SILICON ATOMS;

ALUMINUM; CALCULATIONS; DYNAMICS; LIQUIDS; MELTING POINT; MOLECULAR DYNAMICS; PHYSICAL PROPERTIES; SILICON ALLOYS; STRUCTURAL OPTIMIZATION;

ATOMS;

EID: 77955555378     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2010.02.050     Document Type: Conference Paper

References (25)

1. R.E. Napolitano, H. Meco, and C. Jung JOM 54 2004 16 21
2. S.D. McDonald, K. Nogita, and A.K. Dahle Acta Mat 52 2004 4273 4280
3. J.A. Diaz-Celaya, A.A. Valladares, and R.M. Valladares Fall 2007 MRS 1048-z08-20
4. G. Kresse, and J. Hafner Phys Rev B 47 1993 558
5. G. Kresse, and J. Hafner Phys Rev B 48 1993 13115
6. G. Kresse, and J. Hafner Phys Rev B 49 1994 14251
7. P.L. Silvestri, and M. Parrinello J Chem Phys 111 1999 3572
8. F. Kirchhoff, J.M. Holer, and M.J. Gillan Phys Rev B 54 1996 190
9. F. Kirchhoff, G. Kresse, and M.J. Gillan Phys Rev B 57 1998 10482
10. G.A. de Wijs, G. Kresse, and M.J. Gillan Phys Rev B 57 1998 8223
11. R. Stadler, and M.J. Gillan J Phys: Condens Matter 12 2000 6053
12. T. Morishita Phys Rev Lett 87 2001 105701
13. M. Ji, and X.G. Gong J Phys: Condens Matter 16 2004 2507
14. S. Ozguen, and E. Duruk Mater Lett 58 2004 1071
15. B. Xiufang, W. Weimin, Y. Shujuan, and Q. Jingyu Sci Tech Adv Mater 2 2001 19
16. B. Xiufang, W. Weimin, and Q. Jingyu Mater Char 46 2001 25
17. B. Xiufang, and W. Weiming Mat Lett 44 2000 54 58
18. B. Xiufang, J. Quin, X. Quin, Y. Wu, C. Wang, and M. Thompson Phys Lett A 359 2006 718 722
19. DMol3, user guide, release 3.2 2005 Accelrys Software Inc.
20. J. Harris Phys Rev B 31 1985 1770
21. S.H. Vosko, L. Wilk, and M. Nusair Can J Phys 58 1980 1200
22. J.L. Murray, and A.J. McAlister Bull Alloy Phase Diagrams 5 1984 74
23. A.A. Valladares A new approach to the ab initio generation of amorphous semiconducting structures. Electronic and vibrational studies Jonas C. Wolf, Lance Luka, Glass Materials Research Progress 2008 61 123 Chapter 3.
24. M. Parrinello, and A. Rahman Phys Rev Lett 45 1980 1196
25. Y. Waseda The structure of non-crystalline materials: liquid and amorphous solids 1980 McGraw-Hill New York