NiAl(110)/Cr(110)interface: A density functional theory study

摘要：

The optimal geometries, thermodynamic properties, and electronic structures of NiAl(110)/Cr(110) interface are studied using a first-principle density functional plane-wave ultrasoft pseudopotential method. Surface energies of different NiAl surfaces are compared with those obtained based on the classical broken-bond rule. Simulation results indicate that the structure of Ni and Al placed in the hollow sites of Cr atoms at the interface is more thermodynamicaliy stable, and the NiCr bonding is dominated by 3d electrons of Ni and Cr. It is found thai NiAl(110)/Cr(110) alloying could lower brittleness of NiAl compounds. With simulated values of adhesion work and interface energy for NiAl(110)/Cr(110) system, its mechanical and ihermodynamic properties are also discussed.

作者: W.Liu J.C.Li W.T.Zheng Q.Jiang

作者单位: Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130025, China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 494-500

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）