Atomistic simulation of point defects in L12-type Au3Cu ordered alloy
作者： Xiang-Lei Song , Jian-Min Zhang , Ke-Wei Xu
DOI: 10.1016/J.JALLCOM.2006.07.013
关键词:
摘要: Abstract The properties of L12-type Au3Cu ordered alloy and the structure vacancies anti-site defects are investigated by molecular dynamics (MD) simulations. modified analytical embedded-atom method (MAEAM) is used to describe energies interatomic interactions. Energy minimization predicts that defect easier form than a mono-vacancy. For di-vacancy, both Au–Au Au–Cu di-vacancies stable configurations. migration mono-vacancy, one nearest-neighbor jump an Au vacancy six nearest-neighbors cyclic jumps Cu favorable.
elsevier.com
sci-hub.se 参考文章(32)
Charles S. Barrett, Structure of Metals ,(2007)
S. M. Foiles, M. I. Baskes, M. S. Daw, Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Physical Review B. ,vol. 33, pp. 7983- 7991 ,(1986) , 10.1103/PHYSREVB.33.7983
F Fang, M Zhu, HQ Deng, XL Shu, WY Hu, None, Self-diffusion of Al and Pb atoms in Al–Pb immiscible alloy system Materials Science and Engineering B-advanced Functional Solid-state Materials. ,vol. 108, pp. 253- 257 ,(2004) , 10.1016/J.MSEB.2004.01.003
R. A. Johnson, Analytic nearest-neighbor model for fcc metals Physical Review B. ,vol. 37, pp. 3924- 3931 ,(1988) , 10.1103/PHYSREVB.37.3924
R. Zee, P. Wilkes, The radiation-induced order-disorder transformation in Cu3Au Philosophical Magazine. ,vol. 42, pp. 463- 482 ,(1980) , 10.1080/01418618008239370
M. Z. Hameed, R. E. Smallman, M. H. Loretto, H.V.E.M. study of ordering and disordering in Cu3Au Philosophical Magazine. ,vol. 46, pp. 707- 716 ,(1982) , 10.1080/01418618208236925
J. Wolff, M. Franz, A. Broska, B. Köhler, Th. Hehenkamp, Defect types and defect properties in FeAl alloys Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. pp. 213- 219 ,(1997) , 10.1016/S0921-5093(97)00584-4
G. L. Kellogg, Peter J. Feibelman, Surface self-diffusion on Pt(001) by an atomic exchange mechanism. Physical Review Letters. ,vol. 64, pp. 3143- 3146 ,(1990) , 10.1103/PHYSREVLETT.64.3143
Wangyu Hu, Bangwei Zhang, Xiaolin Shu, Baiyun Huang, Calculation of formation enthalpies and phase stability for Ru–Al alloys using an analytic embedded atom model Journal of Alloys and Compounds. ,vol. 287, pp. 159- 162 ,(1999) , 10.1016/S0925-8388(99)00024-9
Jian-Min Zhang, Fei Ma, Ke-Wei Xu, Calculation of the surface energy of bcc metals by using the modified embedded‐atom method Surface and Interface Analysis. ,vol. 35, pp. 662- 666 ,(2003) , 10.1002/SIA.1587