Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials
Tóm tắt
The formation enthalpies and the dilute heats of HCP-HCP disordered binary alloys were evaluated by employing the improved ones of the modified analytic embedded atom method (EAM) potentials for HCP metals. We calculated the formation enthalpies according to the concentration of alloy elements for 36 kinds of HCP-HCP disordered binary alloys by using the modified ones of embedded atom method potentials for HCP metals proposed by Jin et al. (Appl. Phys. A120, 2015, 189), Johnson’s alloy potential model, and Vegard’s law. We derived the formulas to calculate the dilute heats of HCP-HCP binary alloys and evaluated the dilute heats for 56 kinds of HCP-HCP disordered binary alloys. The present results of the formation enthalpies and the dilute heats for HCP-HCP binary alloys are basically consistent with the experimental data, the first principle calculations, and the calculations by Miedema theory. Our results agree with the available experimental results better than the modified analytic EAM calculation results.
Tài liệu tham khảo
Daw MS, Baskes MI (1983). Phys Rev Lett 50:1285
Daw MS, Baskes MI (1984). Phys Rev B 29:6443
Zhang B, Hu W, Shu X (2003) Theory of Embedded Atom Method and its Application to Materials Science − Atomic Scale Materials Design Theory. Hunan University Publication Press, Changsha
Hu W, Shu X, Zhang B (2002). Comput Mater Sci 23:175
Hu W, Zhang B, Huang B, Gao F, Bacon DJ (2001). J Phys Condens Matter 13:1193
Shu X (2001) Study on the Physical Properties, Point Defects and Atomic Diffusion in Intermetallics by a Modified Analytic EAM Model. Hunan University, Changsha, Ph. D. Thesis
Jin H, An J, Jong Y (2015). Appl Phys A Mater Sci Process 120:189
Jin H, Pak J, Jong Y (2017). Appl Phys A Mater Sci Process 123:257
Jon C, Jin H, Hwang C (2017). Radiat Eff Defects Solids 172:575
Johnson RA (1989). Phys Rev B 39:12554
Zhang B, Quyang Y (1993). Z Phys B 92:431
Zhang B, Quyang Y (1993). Phys Rev B 48:3022
Fang F, Shu X, Deng H, Hu W, Zhu M (2003). Mate Sci Eng A 355:357
Jon C, Jin H, Ri C, Song P (2019). Philos Mag B 99:2604
Selhaoui N, Kleppa OJ (1993). J Alloys Compd 191:145
Kleppa OJ (1994). J Phase Equil A 15(240):240–263
Subramanian PR, Smith JF (1985). Metall Mater Trans A 16:1195
Topor L, Kleppa OJ (1988). Metall Mater Trans A 19:1061
Gomozov PA, Zasypalov YV, Mogutnov BM (1986). Russ J Phys Chem 60:1122
de Boer FR, Room R, Mattens WCM, Miedema AR, Niessen AN (1988) Cohesion in Metals. North-Holland, Amsterdam
Esin YO, Demin SE, Litovskii VV (1985). Russ J Phys Chem 59:131
Kaufman L, Tanner LE (1979). CALPHAD 3:91
Kaufman L, Nesor M (1978). CALPHAD 2:81