Phase Relations, And Mechanical And Electronic Properties Of Nickel Borides, Carbides, And Nitrides From Ab Initio Calculations
RSC ADVANCES(2021)
摘要
Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni-X (X = B, C, and N) systems and their structures were determined in the pressure range of 0-400 GPa. It was found that in the Ni-B system, in addition to the known ambient-pressure phases, the new nickel boride, Ni2B3-Immm, stabilizes above 202 GPa. In the Ni-C system, Ni3C-Pnma was shown to be the only stable nickel carbide which stabilizes above 53 GPa. In the Ni-N system, four new phases, Ni6N-R3, Ni3N-Cmcm, Ni7N3-Pbca, and NiN2-Pa3, were predicted. For the new predicted phases enriched by a light-element, Ni2B3-Immm and NiN2-Pa3, mechanical and electronic properties have been studied.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要