摘要
利用Finnis-Sinclair势,对金属Au、Pd、Ag、Pt和合金Au3Pd、AuPd3、Ag3Pt、AgPt3的热学和力学性质进行了分子动力学模拟。首次计算了不同温度下合金的晶格常数、结合能和弹性常数,并预测了它们的熔点。通过比较发现,Au3Pd、AuPd3和Ag3Pt这3种合金的晶格常数、结合能和弹性常数介于其组分金属之间,而AgPt3的剪切模量和熔点高于其组分Ag和Pt。
With the Finnis-Sinclair potential, the thermal and mechanical properties of Au, Pd, Ag, Pt pure metals and their alloys Au3Pd, AuPd3, Ag3Pt, AgPt3 were studied by molecular dynamics simulations. Lattice constants and elastic constants of Au3 Pd, AuPd3, Ag3 Pt and AgPt3 at different temperatures were predicted for the first time. Melting temperatures of these alloys were calculated too. Furthermore, lattice constants, elastic constants and melting temperature of pure metals Au, Pd, Ag, and Pt were calculated for comparison. It is found that for Au3Pd, AuPd3 and Ag3 Pt, lattice constants, elastic constants and melting temperatures lie between those of their two compo- nents. For AgPt3, the values of shear modulus and melting temperature are higher than those for both Ag and Pt pure metals.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2011年第2期120-124,共5页
Materials Reports
基金
中科院"百人计划"基金
国家自然科学基金(10775157)
作者简介
闫雪松：男，1984年生，硕士生Email：xuesongy@impcas．ac．cn
杨磊：博士，研究员Tel：0931-4969319 E-mail：lyang@imp-cas．ac．cn
