材料科学与工程学报2025，Vol.43Issue(3)：341-347,378,8.DOI:10.14136/j.cnki.issn1673-2812.2025.03.001
Ag-Pd合金电子结构和电导率的第一性原理计算
First-principal Calculation on Electronic Structure and Conductivity of Ag-Pd Alloy System
摘要
Abstract
Focusing on the Ag-Pd alloy system,which is commonly applied in wire bonding technique for microelectronics packaging,the effect of palladium doping on the electrical properties of silver alloys was studied using first-principle calculation.The ground state electronic structure of Ag-Pd solid solution was studied using VASP software based on face centered cubic supercell model with 108 atoms.Based on the optimized structures,the density of states and projected density of states were calculated.The density of states introduced by Pd's 4d electrons is mainly distributed between-6 eV to-3 eV and around-1.8 eV.These two bands are uniformly distributed in the first Brillouin zone in the reciprocal space.Aiming at the deficiency of supercell model and ground state calculation,in SPRKKR software we used KKR-GF-CPA method to describe alloy and with Debye formula and Kubo linear response theory.We calculated the conductivity of Ag-Pd system with different Pd contents.The calculated results are in good agreement with the experimental values within the range covered,with trend of change conforms to physical laws.关键词
第一性原理计算/KKR-GF-CPA方法/银钯合金/电导率Key words
First-principal calculation/KKR-GF-CPA method/Ag-Pd alloys/Conductivity分类
矿业与冶金引用本文复制引用
张聿敏,潘新花,洪子健,叶志镇..Ag-Pd合金电子结构和电导率的第一性原理计算[J].材料科学与工程学报,2025,43(3):341-347,378,8.基金项目
浙江大学与浙江佳博科技股份有限公司校企合作资助项目(K18-509109-006) （K18-509109-006）
