Intrinsic Brittlement of Mo3Si by First-principle Calculations

摘要：

　　First-principles method has been used to study the intrinsic brittlement of Mo3Si.The crystal constants,formation energy,cohesive energy,electronic structure,elastic constants of Mo3Si were calculated.The results were in good agreement with experiment data.Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms,which arrange perpendicularly each other,leads to embrittlement of Mo3Si.

关键词： Molybdenum silicides Mo3Si Intrinsic brittlement First-principle calculations

作者: Laiqi Zhang Wei Du Meng Wang Yongming Hou Xiaodong Ni Junpin Lin

作者单位: State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing Institute of Applied Physics, University of Science and Technology Beijing, 30 Xueyuan Road,Beijing

会议类型: 国际会议

会议名称: the Chinese Materials Congress 2012(2012年中国材料大会(CMC2012))

会议地点: 太原

会议语种:英文

页码: 63-68

在线出版日期: 2012-07-13（万方平台首次上网日期，不代表论文的发表时间）