Ab initio study of the electronic, mechanical, and vibrational properties of different Al2Si2Sr crystalline phases

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 21, 2011, Pages

  Garay Tapia, A M ^a   Trapaga, Gerardo ^a   Romero, Aldo H ^a   Arróyave, Raymundo ^b  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

^b Department of Electrical and Computer Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961150048     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.214111     Document Type: Article

References (40)

1. J. E. Gruzleski and B. M. Closset, The Treatment of Liquid Aluminum-Silicon Alloys (American Foundrymen's Society, Des Plaines, IL, 1990).
2. I. N. Ganiyev, A. V. Vakhobov, T. D. Dzhurayev, and F. N. Alidzhanov, Dokl. Akad. Nauk Tadzh. SSR 19, 51 (1976).
3. S. Lu and A. Hellawell, Metall. Mater. Trans. A MTTABN 0360-2133 10.1007/BF02646204 18, 1721 (1987).
4. S. Kauzlarich, C. Condron, J. Wassei, T. Ikeda, and G. Snyder, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2008.09.028 182, 240 (2009).
5. B. B. Iversen, A. E. C. Palmqvist, D. E. Cox, G. S. Nolas, G. D. Stucky, N. P. Blake, and H. Metiu, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1999.8534 149, 455 (2000).
6. H. Shimizu, T. Kume, Y. Narita, S. Sasaki, T. Kikudome, and S. Yamanaka, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200672520 244, 357 (2007).
7. H. Shimizu, T. Kume, Y. Narita, S. Sasaki, T. Kikudome, and S. Yamanaka, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200672520 244, 357 (2007).
8. S. Yamanaka, M. Kajiyama, S. Sivakumar, and H. Fukuoka, High Press. Res. HPRSEL 0895-7959 10.1080/08957950412331331763 24, 481 (2004). (Pubitemid 40500152)
9. Z. Ban and M. Sikirica, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X6500141X 18, 594 (1965).
10. C. Zheng, R. Hoffmann, R. Nesper, and von Schnering, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00268a027 108, 1876 (1986).
11. J. Iglesias, K. E. Pachali, and H. Steinfink, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(74)90049-8 9, 6 (1974).
12. J. Iglesias and H. Steinfink, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.1975.142.5-6.398 142, 398 (1975).
13. W. Kohn and L. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
14. G. Kresse and J. Furthmüller, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
15. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
16. J. Perdew and A. Zunger, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
17. J. Perdew and Y. Wang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.45. 13244 45, 13244 (1992).
18. R. Armiento and A. E. Mattsson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72.085108 72, 085108 (2005). (Pubitemid 43406100)
19. A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Willis, and T. R. Mattsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2835596 128, 084714 (2008). (Pubitemid 351328726)
20. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
21. M. Methfessel and A. Paxton, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.40.3616 40, 3616 (1989).
22. P. Blöchl, O. Jepsen, and O. Andersen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.49.16223 49, 16223 (1994).
23. H. Guo, X. Chen, J. Zhu, L. Cai, and J. Gao, Chin. Phys. Lett. CPLEEU 0256-307X 10.1088/0256-307X/22/7/056 22, 1764 (2005). (Pubitemid 40965474)
24. L. Fast, J. M. Willis, B. Johansson, and O. Eriksson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.51.17431 51, 17431 (1995).
25. O. Beckstein, J. Klepeis, G. Hart, and O. Pankratov, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.134112 63, 134112 (2001).
26. A. van de Walle and G. Ceder, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.11 74, 11 (2002).
27. S. Wei and M. Chou, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.2799 69, 2799 (1992).
28. A. van de Walle, M. Asta, and G. Ceder, CALPHAD 0364-5916 10.1016/S0364-5916(02)80006-2 26, 539 (2002).
29. I. N. Ganiyev, A. V. Vakhobov, and T. D. Dzhurayev, Russ. Metall. 4, 175 (1977).
30. N. Blake, D. Bryan, S. Latturner, L. Møllnitz, G. Stucky, and H. Metiu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1370949 114, 10063 (2001). (Pubitemid 32586010)
31. R. Nesper, Prog. Solid State Chem. PSSTAW 0079-6786 10.1016/0079-6786(90) 90006-2 20, 1 (1990).
32. W. Tang, E. Sanville, and G. Henkelman, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/8/084204 21, 084204 (2009).
33. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
34. F. Birch, J. Geophys. Res. JGREA2 0148-0227 10.1029/JZ057i002p00227 57, 227 (1952).
35. A. San-Miguel and P. Toulemonde, High Press. Res. HPRSEL 0895-7959 10.1080/08957950500319464 25, 159 (2005). (Pubitemid 41561971)
36. D. Wallace and H. Callen, Thermodynamics of Crystals (Dover, New York, 1998).
37. A. Garay, M. Williams, G. Trapaga, and R. Arroyave, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2009.05.083 484, 822 (2009).
38. M. Cardona, R. K. Kremer, R. Lauck, G. Siegle, A. Munoz, A. H. Romero, and A. Schindler, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.075207 81, 075207 (2010).
39. W. Setyawan and S. Curtarolo, Comp. Mater. Sci. 0927-0256 10.1016/j.commatsci.2010.05.010 49, 299 (2010).
40. A. van de Walle, CALPHAD 0364-5916 10.1016/j.calphad.2008.12.005 33, 266 (2009).