Ag基合金弹性性能与电子结构的第一性原理研究  

First-Principles Study on Elastic Properties and Electronic Structure of Ag-based Alloys

作　　者：胡佳 易洲 文大东 邓永和[1] 谢云 戚双祥 邱建美 李政一 彭平[3] HU Jia;YI Zhou;WEN Dadong;DENG Yonghe;XIE Yun;QI Shuangxiang;QIU Jianmei;LI Zhengyi;PENG Ping(School of Computational Science&Electronics,Hunan Institute of Engineering,Xiangtan,Hunan 411104,China;Ningbo Dongda Shenle Electric Alloy Co.Ltd.,Ningbo,Zhejiang 300202,China;School of Materials Science and Engineering,Hunan University,Changsha,Hunan 410082,China)

机构地区：[1]湖南工程学院计算科学与电子学院,湖南湘潭411104 [2]宁波东大神乐电工合金有限公司,浙江宁波300202 [3]湖南大学材料科学与工程学院,湖南长沙410082

出　　处：《计算物理》2023年第3期369-375,共7页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(52071136);湖南省教育厅项目(21C0578)资助。

摘　　要：基于第一性原理计算,探究合金元素Cu、Zr、W、Cr、Sn、Ni、In、Zn、Ir掺杂Ag基合金中的点缺陷形成焓H,弹性常数C_(11)、C_(12)、C_(44),体模量B,剪切模量G,杨氏模量E及泊松比γ等参数表征材料的强韧度。分析不同合金原子掺杂进入Ag基体的难易程度,以及合金原子和Ag原子价电子差值△V对Ag基合金弹性性能的作用。随合金原子和Ag原子价电子差值△V的增大,对应Ag基合金总体抵抗塑性变形、抵抗剪切变形及在剪切变形时保持晶体结构稳定的能力均能够增强。进一步采用掺杂合金原子的Ag基合金在{100}面投影的差分电荷密度图显示了原子成键前后电荷转移的空间分布情况。结果发现:Ag基合金弹性性能均能增强的原因可归功于合金原子与Ag原子间的强键结合。Based on the first principles,the physical parameters such as point defect formation enthalpy H,elastic constants C_(11),C_(12),C_(44),bulk modulus B,shear modulus G,Young′s modulus E and Poisson′s ratioγthat characterize the strength and toughness of materials in Ag-based alloys doped with alloying elements such as Cu,Zr,W,Cr,Sn,Ni,In,Zn,Ir were calculated in this paper.The difficulty of doping different alloy atoms in Ag matrix and the effects of the valence electron differenceΔV between the alloy atom and the Ag atom on the elastic properties of the Ag-based alloy were analyzed.With the increase of theΔV,the ability of Ag-based alloys to resist plastic deformation,shear deformation and maintain crystal structure stability during shear deformation can be enhanced.Furthermore,differential charge density of Ag-based alloy projected on the{100}plane shows the spatial distribution of charge transfer before and after bonding.It is found that the enhanced elastic properties of Ag-base alloy can be attributed to the strong bonding between the alloy atom and Ag atom.

关 键 词：Ag基合金 第一性原理 弹性性能 差分电荷密度 

分 类 号：TG146.32[一般工业技术—材料科学与工程]