An analytic bond-order potential for the Fe-Cu system

作者：Hou Huai Yu^*; Wang Rong Shan; Wang Jing Tao; Liu Xiang Bing; Chen Guang; Huang Ping

来源：Modelling and Simulation in Materials Science and Engineering, 2012, 20(4): 045016.

DOI：10.1088/0965-0393/20/4/045016

An angular-dependent analytic bond-order potential (ABOP) for copper and Fe-Cu system was developed, based on the ABOP of pure iron introduced by Muller et al (2007 J. Phys.: Condens. Matter 19 326220). The potential parameters for the present ABOP model of copper were determined by fitting to the experimental data of the basic properties of fcc Cu and ab initio calculated properties of bcc Cu. The model predicts the vacancy formation energy in good agreement with the experimental result, although no vacancy formation information was used in the fitting of the model parameters. The melting point of Cu is also properly reproduced. The Fe-Cu binary system was described by adding two independent cross parameters in the potential model. The cross parameters were fitted using the ab initio data of the formation energies and lattice parameters of fictitious Fe-Cu alloys. The potential was applied to investigate the point defects and small defect clusters in dilute Fe-Cu alloys. The results were compared with the ab initio data and the values obtained with other potentials.

• 出版日期2012-6
• 单位南京大学