Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

Fluid Phase Equilibria

Volumn 360, Issue , 2013, Pages 44-53

  Han, Jiajia ^a   Wang, William Yi ^b,c   Wang, Cuiping ^a   Wang, Yi ^b   Liu, Xingjun ^a   Liu, Zi Kui ^b  

^a XIAMEN UNIVERSITY   (China)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Ab initio molecular dynamics; Entropy of mixing; Liquid alloy; Thermodynamic properties

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; ENTROPY OF MIXING; FERROMAGNETIC TRANSITIONS; LIQUID ALLOY; METAL SYSTEMS; MULTICOMPONENTS; THERMODYNAMIC QUANTITIES;

ALLOYS; ALUMINUM; ENTROPY; IRON ALLOYS; MIXING; MOLECULAR DYNAMICS; THERMODYNAMIC PROPERTIES;

LIQUIDS;

EID: 84884916256     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2013.09.006     Document Type: Article

References (60)

1. Widom B. J. Chem. Phys. 1963, 39:2808-2812.
2. de Wijs G.A., Kresse G., Gillan M.J. Phys. Rev. B 1998, 57:8223-8234.
3. Alfe D., Gillan M.J., Price G.D. Nature 1999, 401:462-464.
4. Frenkel D., Smit B. Understanding Molecular Simulation From Algorithms to Applications 2002, Academic, New York.
5. Villarreal M.A., Oviedo O.A., Leiva E.P.M. J. Chem. Theory Comput. 2012, 8:1744-1749.
6. Fang H.Z., Wang W.Y., Jablonski P.D., Liu Z.K. Phys. Rev. B 2012, 85:014207.
7. Teweldeberhan A.M., Bonev S.A. Phys. Rev. B 2011, 83:134120.
8. Cabriolu R., Ballone P. Phys. Rev. B 2010, 81:155432.
9. Zhao G., Liu C.S., Wu Y.N., Jia E.G., Zhu Z.G. Phys. Rev. B 2006, 74:184202.
10. Tchouar N., Benyettou M., Kadour F.O. Int. J. Mol. Sci. 2003, 4:595-606.
11. Asta M.N., Ozolins V., Hoyt J.J., van Schilfgaarde M. Phys. Rev. B 2001, 64:094104.
12. Flory P.J. J. Chem. Phys. 1942, 10:51-61.
13. Weeks J.D., Chandler D., Andersen H.C. J. Chem. Phys. 1971, 54:5237-5247.
14. Protopapas P., Andersen H.C., Parlee N.A.D. J. Chem. Phys. 1973, 59:15-25.
15. Andricioaei I., Karplus M. J. Chem. Phys. 2001, 115:6289-6292.
16. Bhatia B., Hergrove W.H. Phys. Rev. B 1974, 10:316.
17. Qin J.Y. Acta Phys.-Chim. Sin. 2012, 28:1586-1592.
18. Lin S.T., Blanco M., Goddard W.A. J. Chem. Phys. 2003, 119:11792-11805.
19. Lin S.T., Maiti P.K., Goddard W.A. J. Phys. Chem. B 2010, 114:8191-8198.
20. Huang S.N., Pascal T.A., Goddard W.A., Maiti P.K., Lin S.T. J. Chem. Theory Comput. 2011, 7:1893-1901.
21. Pascal T.A., Lin S.T., Goddard W.A. Phys. Chem. Chem. Phys. 2011, 13:169-181.
22. Nandy B., Maiti P.K. J. Phys. Chem. B 2011, 115:217-230.
23. Rapallo A., Olmos-Asar J.A., Oviedo O.A., Luduena M., Ferrando R., Mariscal M.M. J. Phys. Chem. C 2012, 116:17210-17218.
24. Zhang G.Y., An Q., Goddard W.A. J. Phys. Chem. C 2011, 115:2320-2331.
25. Khanna S.N., Cyrotlackmann F., Hicter P. J. Chem. Phys. 1980, 73:4636-4639.
26. Meroni A., Pimpinelli A., Reatto L. J. Chem. Phys. 1987, 87:3644-3646.
27. Asta M., Morgan D., Hoyt J.J., Sadigh B., Althoff J.D., de Fontaine D., Foiles S.M. Phys. Rev. B 1999, 59:14271-14281.
28. Molle A., Wiemer C., Bhuiyan M.N.K., Tallarida G., Fanciulli M. J. Phys. Conf. Ser. 2008, 100:042048.
29. Alam M.S., Bhuiyan G.M., Ahmed A.Z.Z., Rashid R.I.M.A. J. Phys. Conf. Ser. 2008, 98:U240-U244.
30. Akinlade O., Singh R.N., Sommer F. J. Alloys Compd. 2000, 299:163-168.
31. Qin J.Y., Bian X.F., Sliusarenko S.I., Wang W.M. J. Phys.-Condens Mat. 1998, 10:1211-1218.
32. Liu Z.K., Chang Y.A. Metall. Mater. Trans. A 1999, 30:1081-1095.
33. Wooley F., Elliott J.F. Tran. Metall. AIME 1967, 239:1872-1883.
34. Petrushevsky M.S., Esin Y.O., Gel'd P.V., Sandakov V.M. Russ. Metall. 1972, 6:149.
35. Predel B. Crystallography and Thermodynamic Data of Binary Alloy 1991, Springer, Berlin.
36. Lai P.-K., Hsieh C.-M., Lin S.-T. Phys. Chem. Chem. Phys. 2012, 14:15206-15213.
37. Ravelo R., Aguilar J., Baskes M., Angelo J.E., Fultz B., Holian B.L. Phys. Rev. B 1998, 57:862-869.
38. Harris F.J. Proc. IEEE 1978, 66:51-83.
39. Wang Y., Liu Z.K., Chen L.Q. Acta Mater. 2004, 52:2665-2671.
40. Wang Y., Chen D.Q., Zhang X.W. Phys. Rev. Lett. 2000, 84:3220-3223.
41. Wiendlocha B., Tobola J., Kaprzyk S., Zach R., Hlil E.K., Fruchart D. J. Phys. D 2008, 41:205007.
42. Alling B., Marten T., Abrikosov I.A. Phys. Rev. B 2010, 82:184430.
43. Faber T.E. Introduction to the Theory of Liquid Metals 2010, Cambridge University Press, Cambridge.
44. Iida T., Guthrie R.L. The Physical Properties of Liquid Metals 1988, Oxford Science Publication, Oxford.
45. Qin J.Y., Bian X.F., Wang W.M., Sijusarenko S.I., Ma J.J., Xu C.Y. Sci. China Ser. E 1998, 41:182-187.
46. Miracle D.B., Senkov O.N. J. Non-Cryst. Solids 2003, 319:174-191.
47. Kresse G., Hafner J. Phys. Rev. B 1993, 47:558-561.
48. Kresse G., Furthmuller J. Phys. Rev. B 1996, 54:11169-11186.
49. Hobbs D., Kresse G., Hafner J. Phys. Rev. B 2000, 62:11556-11570.
50. Perdew J.P., Yue W. Phys. Rev. B 1986, 33:8800-8802.
51. Nose S. J. Chem. Phys. 1984, 81:511-519.
52. Hoover W.G. Phys. Rev. A 1985, 31:1695-1697.
53. Monkhorst H.J., Pack J.D. Phys. Rev. B 1976, 13:5188-5192.
54. Cong H.R., Bian X.F., Li X.Z., Li H. Acta Phys.-Chim. Sin. 2002, 18:414-419.
55. Kaye G.W.C., Laby T.H. Tables of Physical and Chemical Constants 1995, Longman, New York.
56. Kubaschewski O., Itagaki K. Ber. Bunsen-Ges. Phys. Chem 1982, 86:191-193.
57. Barin I., Platzki G. Thermochemical Data of Pure Substances 1995, VCH Publisher, Weinheim.
58. Black P.J. Acta Metall. 1956, 4:172-179.
59. Batalin G.I., Beloborodova E.A., Kazimirov V.P. Thermodynamics and Structure of Liquid Aluminium Alloys 1983, Metallurgiya, Moscow.
60. Belton G.R., Fruehan R.J. Trans. AIME 1969, 245:113.