Structure and mechanical properties of osmium carbide: First-principles calculations

摘要：

Synthesized osmium carbide (OsC) was reported in tungsten carbide (WC) structure, inconsistent with recent theoretical finding that the WC-structured OsC does not satisfy the mechanical stability criteria. The first-principles calculations of osmium carbide for nine hypothetical structures indicate that OsC with FeSi structure, NiAs structure, and CoSn structure satisfy the mechanical stability criteria. Based on the simulated x-ray diffraction data of WC structure and NiAs structure, we consider that the experimentally synthesized OsC is of the NiAs structure rather than the WC structure. In addition, the Os-C bond in NiAs-structured OsC has metallic feature, responsible for low hardness.

作者: Xiaoju Guo Bo Xu Julong He Dongli Yu Zhongyuan Liu Yongjun Tian

作者单位: State Key Laboratory of metastable Materials Science and Technology, Yansnan University, Qinhuangdao 066004, Peoples Republic of China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 137-139

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）