B2-CuRE物理性质的第一性原理计算

Physical Properties of B2-CuRE Studied with First-principles Calculations

【目的】对17个B2-CuRE的热力学性质、力学性质、电子结构特性以及相关的热物理性质进行研究,为材料的设计和开发提供参考。【方法】利用基于密度泛函的第一性原理计算B2-CuRE(RE=Sc,Y,La-Lu)的能量、弹性常数以及电子结构特性。【结果】计算获得的晶格常数、形成焓、体积模量以及弹性常数和实验值吻合,高的B/G比表明B2-CuRE具有很好的延性。【结论】电子结构的计算可以阐明B2-CuRE的成键机制。B2-CuRE具有很好的延性。

【Objective】The mechanical properties,electronic structure and thermophysical properties of 17B2-CuREs were investigated to provide reference for the design and development of materials.【Methods】The properties of energetics,elastic constants and electronic structures of B2-CuRE(RE=Sc,Y,La-Lu)were calculated by means of first-principles based on the density function theory.【Results】The calculated lattice constants,formation enthalpies and elastic constants were all in good agreement with the experimental data available.The high B/Gratios of B2-CuRE indicated that B2-CuRE had ductility behaviors.【Conclusion】The calculation of electronic structures can elucidate the bonding mechanism in B2-CuRE compounds.The B2-CuRE has good ductility behaviors due to the high B/Gratios.