Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface

摘要：

　　The adhesion,stability,electronic structure,and bonding of Fe/NC interfaces were studied using first-principles calculations.The preferred stacking sequence is HCP structure that Fe atoms continue the natural stacking sequence of the bulk WC.For two different interfaces with HCP stacking geometry (C-HCP and W-HCP),the work of adhesion of the optimized Fe/WC interfaces are 9.7J m-2 for C-HCP and 5.1Jm-2 for W-HCP,respectively.The effects of the interface on the electronic structures of both the metal Fe and ceramic WC are mainly localized within the first and second layers of the interface.C-HCP interface has strong covalency and W-HCP interface is dominated by metallic bonds.The magnetic moments of Fe atoms at interface are decreased in both interfaces.Calculations of the interracial energies provide theoretical evidence for the excellent wear behaviors of Fe/WC composites.Besides,the chemical bonding properties for the interfacial atoms are also discussed in this paper based on Milliken population method.

关键词： Composite Tungsten carbides Interface Elertronic structure Stability

作者: Yefei Li Yimin Gao Bing Xiao Ting Min Shengqiang Ma Dawei Yi

作者单位: State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University,Xian 710049,PR Department of Phys(i)cs and Quanturn Theory Group, School of Science and Engineering, Tulane Univers

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 560-567

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）