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引用本文格式: Yali He,Junlong Wang,Xiuru Liu,Qijun Liu,Linji Zhang,Zhu He,Bin Tang. First-principles calculations for the mechanical properties of In-Y intermetallic compounds [J]. J. At. Mol. Phys., 2019, 36: 498 (in Chinese) [何亚丽,王君龙,刘秀茹,刘其军,张林基,何竹,唐斌. 铟钇金属间化合物力学性能的第一性原理计算 [J]. 原子与分子物理学报, 2019, 36: 498]
 
铟钇金属间化合物力学性能的第一性原理计算
First-principles calculations for the mechanical properties of In-Y intermetallic compounds
摘要点击 18  全文点击 11  投稿时间:2018-06-11  修订日期:2018-07-24
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DOI编号   
中文关键词   In-Y合金  第一性原理  弹性常数  力学性能
英文关键词   In-Y alloys  first principles  elastic constants  mechanical properties
基金项目   
作者单位E-mail
何亚丽 西南交通大学 ylhe@my.swjtu.edu.cn 
王君龙 西南交通大学 jlwang@my.swjtu.edu.cn 
刘秀茹 西南交通大学 xrliu@home.swjtu.edu.cn 
刘其军 西南交通大学 qijunliu@home.swjtu.edu.cn 
张林基 西南交通大学 zhanglj@hpstar.ac.cn 
何竹 西南交通大学 zhuhe@home.swjtu.edu.cn 
唐斌 西北工业大学材料学院 toby198489@163.com 
中文摘要
    本文基于密度泛函理论的平面波超软赝势方法,对铟钇(In-Y)金属间化合物的力学结构稳定性、弹性性质和热力学性能进行了研究。通过结构优化得到了In3Y、InY、InY2三种金属间化合物的晶格常数,发现与实验值比较吻合。弹性常数的计算结果表明In-Y金属间化合物的结构是稳定的,由弹性常数推算出In3Y、InY、InY2三种合金的体积模量、杨氏模量、剪切模量、泊松比和各向异性等力学性质,发现InY2合金的体积模量、杨氏模量、剪切模量要比其它两种的值大,其抗形变能力更强。本文还预测了In-Y金属间化合物的热力学性质,如德拜温度、热导率,通过第一性原理计算得到的In-Y金属间化合物的力学和热力学性质为In-Y合金材料的实际应用和材料设计提供了参考。
英文摘要
    The mechanical stability, elastic properties, and thermodynamic properties of some indium-yttrium intermetallic compounds (In-Y ICs) were investigated by a first-principles density functional theory (DFT) with the ultrasoft pseudopotential plane-wave method. The lattice constants of the In-Y ICs were calculated using the generalized gradient approximation with the Perdew-Burke-Ernzerhof functional as well as compared with experimental data. The calculated formation index that In-Y ICs are mechanically stable. The mechanical properties, including the shear modulus G, Young’s modulus E, bulk modulus B, Poisson’s ratio ν and elastic anisotropy were determined from the elastic date Cij. Compared with InY and In3Y, InY2 has the largest bulk modulus and the strongest anti-deformation ability. In addition, according to the calculated G/B and Poisson’s ratio, the three In-Y ICs are ductile materials and the ductility decreases in the following order: In3Y > InY > InY2. Finally, the thermodynamic properties was discussed through analyzing the Debye temperature, and the results reveals that InY2 possess the best thermal conductivity among the three In-Y ICs, while In3Y displays the worst ones. These results have an implications for understanding the structure and properties of In-Y ICs as well as provide an important reference value for the design and application of In-Y ICs in the future.

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