Atomistic Simulation on the Structure and Lattice Vibrations of Fe7-xCrxC3 Carbides

摘要：

　　The phase stability and site preference of transition metal carbides Cr in Fe7-xCrxC3 are studied based on the pair potentials obtained by the lattice inversion method.The lattice constants and cohesive energy of Fe7-xCrxC3 with the content x are calculated.The results show that Cr atoms substitute for Fe with a strong preference for the 6c1 sites and the order of site preference is 6c1,6c2 and 2b.Calculated lattice parameters are in good agreement with the experimental data.Moreover,the total and partial phonon densities of states are first evaluated for the Fe7-xCrxC3 compounds with the hexagonal structure.We also provide some information on the vibrational properties of transition metal carbides,such as the specific heat and Debye temperature were also evaluated.

关键词： Transition metal carbides Interatomic potentials Site preference Lattice vibration

作者: Zhen-Feng Zhang Ping Qian Jin-Chun Li Jiang Shen

作者单位: Department of Physics,School of Mathematics and Physics,University of Science and Technology Beijing,Beijing 100083,China

会议类型: 国际会议

会议名称: the 2012 International Conference on Manufacturing Engineering and Automation (2012年制造工程与自动化国际会议(ICMEA2012))

会议地点: 广州

会议语种:英文

页码: 912-916

在线出版日期: 2012-11-16（万方平台首次上网日期，不代表论文的发表时间）