Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys

Physical Review Letters

Volumn 112, Issue 7, 2014, Pages

  Zhang, Yongsheng ^a   Kresse, Georg ^b   Wolverton, C ^a  

^a Northwestern University   (United States)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894710759     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.112.075502     Document Type: Article

References (26)

1. R. L. Orr, Acta Metall. 8, 489 (1960). AMETAR 0001-6160 10.1016/0001-6160(60)90035-3
2. W. Klemm, Angew. Chem. 62, 133 (1950); ANCEAD 0044-8249 10.1002/ange.19500620602 2b G. C. Kuczynski, M. Doyama, and M. E. Fine, J. Appl. Phys. 27, 651 (1956). JAPIAU 0021-8979 10.1063/1.1722450
3. R. Hultgren, P. D. Desai, D. T. Hawkins, M. Gleiser, and K. Kelley, Selected Values of the Thermodynamic Properties of Binary Alloys (American Society for Metals, Metals Park, OH, 1973).
4. H. Okamoto, D. J. Chakrabarti, D. E. Laughlin, and T. B. Massalski, Binary Alloy Phase Diagrams (1990), 2 ed., Vol. 1, pp. 358-362.
5. ASM Alloy Phase Diagrams Center, edited by P. Villars (editor-in-chief), H. Okamoto, and K. Cenzual (section editors), American Society for Metals, Metals Park, OH, 2006, http://www1.asminternational.org/AsmEnterprise/APD.
6. W. Shockley, J. Chem. Phys. 6, 130 (1938); JCPSA6 0021-9606 10.1063/1.1750214 6b B. Chakraborty and Z. Xi, Phys. Rev. Lett. 68, 2039 (1992); PRLTAO 0031-9007 10.1103/PhysRevLett.68.2039 6c M. De Graef and M. E. Mchenry, Structure of Materials: An Introduction to Crystallography, Diffraction and Symmetry (Cambridge University Press, Cambridge, England, 2007).
7. R. Kikuchi, Phys. Rev. 81, 988 (1951); PHRVAO 0031-899X 10.1103/PhysRev.81.988 7b C. M. van Baal, Physica (Utrecht) 64, 571 (1973); PHYSAG 0031-8914 10.1016/0031-8914(73)90010-4 7c R. Kikuchi, J. Chem. Phys. 60, 1071 (1974); JCPSA6 0021-9606 10.1063/1.1681115 7d D. de Fontaine, Solid State Phys. 34, 73 (1979). SSPHAE 0081-1947 10.1016/S0081-1947(08)60360-4
8. J. M. Sanchez and D. de Fontaine, Phys. Rev. B 17, 2926 (1978); PLRBAQ 0163-1829 10.1103/PhysRevB.17.2926 8b C. Sigli and J. M. Sanchez, Acta Metall. 33, 1097 (1985); AMETAR 0001-6160 10.1016/0001-6160(85)90203-2 8c A. van de Walle and G. Ceder, J. Phase Equilib. 23, 348 (2002). JPEQE6 1054-9714 10.1361/105497102770331596
9. V. Ozoliņš, C. Wolverton, and A. Zunger, Phys. Rev. B 57, 6427 (1998); PRBMDO 0163-1829 10.1103/PhysRevB.57.6427 9b V. Ozoliņš, C. Wolverton, and A. Zunger, Phys. Rev. B 58, R5897 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.58.R5897
10. W. A. Oates, P. J. Spencer, and S. G. Fries, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 20, 481 (1996). CCCTD6 0364-5916 10.1016/S0364- 5916(97)00010-2 (Pubitemid 126393570)
11. Z. W. Lu, S.-H. Wei, A. Zunger, S. Frota-Pessoa, and L. G. Ferreira, Phys. Rev. B 44, 512 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.44.512
12. S.-H. Wei, A. A. Mbaye, L. G. Ferreira, and A. Zunger, Phys. Rev. B 36, 4163 (1987). PRBMDO 0163-1829 10.1103/PhysRevB.36.4163
13. K. Terakura, T. Oguchi, T. Mohri, and K. Watanabe, Phys. Rev. B 35, 2169 (1987). PRBMDO 0163-1829 10.1103/PhysRevB.35.2169
14. M. Sanati, L. G. Wang, and A. Zunger, Phys. Rev. Lett. 90, 045502 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.045502
15. P. Weinberger, V. Drchal, L. Szunyogh, J. Fritscher, and B. I. Bennett, Phys. Rev. B 49, 13366 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.13366
16. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
18. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597 (Pubitemid 43877849)
19. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
20. W. M. Haynes and D. R. Lide, CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton, 2011), 92 ed.
21. T. Nautiyal, S. J. Youn, and K. S. Kim, Phys. Rev. B 68, 033407 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.68.033407
22. D. E. Eastman and J. K. Cashion, Phys. Rev. Lett. 24, 310 (1970). PRLTAO 0031-9007 10.1103/PhysRevLett.24.310
23. S. Hüfner, Photoelectron Spectroscopy: Principles and Applications (Springer, New York, 2003), 3 ed., p. 6.
24. R. G. Jordan, A. M. Begley, Y. Jiang, and M. A. Hoyland, J. Phys. Condens. Matter 3, 1685 (1991). JCOMEL 0953-8984 10.1088/0953-8984/3/11/026
25. K. Ozturk, Y. Zhong, L. Chen, Z. Liu, J. O. Sofo, and C. Wolverton, Metall. Mater. Trans. A 36, 5 (2005). MMTAEB 1073-5623 10.1007/s11661-005-0133-0
26. S. Curtarolo, G. L. W. Hart, M. B. Nardelli, N. Mingo, S. Sanvito, and O. Levy, Nat. Mater. 12, 191 (2013). NMAACR 1476-1122 10.1038/nmat3568