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hg和Pt.
参考文献
| [1] | Daw M S;Baskes M L .Embedded-atom method:Derivation and application to impurities,surfaces,and other defects in metals[J].Physical Review B,1984,29(12):6443. |
| [2] | Cceri F;Rosato v .Tight-binding potentials for transition metals and alloys[J].Physical Review B,1993,48(01):22. |
| [3] | Sutton A P;Chen J .Long-range finnis-sinclair potentials[J].Philosophical Magazine Letters,1990,61(03):139. |
| [4] | Raffii-Tabar H;Sutton A P .Long-range finnis-sinclair potentials for fcc metallic alloys[J].Philosophical Magazine Letters,1991,63(04):217. |
| [5] | Kart HH;Tomak M;Cagin T .Thermal and mechanical properties of Cu-Au intermetallic alloys[J].Modelling and simulation in materials science and engineering,2005(5):657-669. |
| [6] | Cagin T;Qi Y;Li H.Calculation of mechanical,thermodynamic and transport properties of metallic glass formers[A].Boston,MA,1998 |
| [7] | Weinberger P;Kudmovsky J;Redinger J et al.Calculation of equilibrium lattice parameters and the heat of mixing for the system Au/Pd by the relativistic Korringa-Kohn-Rostoker coherent-potential-approximation method[J].Physical Review B,1993,48(11):7866. |
| [8] | Nahm TU.;Kim JU.;Park WG.;Oh SJ.;Park JH.;Allen JW.;Chung SM.;Jung R. .Electronic structure of disordered Au-Pd alloys studied by electron spectroscopies[J].Physical Review.B.Condensed Matter,1998(15):9817-9825. |
| [9] | Sluiter MHF;Colinet C;Pasturel A .Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys[J].Physical review, B. Condensed matter and materials physics,2006(17):4204-1-4204-17-0. |
| [10] | RayJR .Elastic constants and statistical ensembles in molecular dynamics[J].Computer Physics Reports,1988,8(03):111. |
| [11] | Ray J R .Fluctuations and thermodynamics properties of anisotropic solids[J].Journal of Applied Physics,1982,53(09):6441. |
| [12] | Ray J R;Rahman A .Statistical ensembles and molecular dynamics studies of anisotropic solids[J].Journal of Chemical Physics,1984,80(09):4423. |
| [13] | Ray J R;Moody M C;Rahman A .Molecular dynamics calculation of elastic constants for a crystalline system in equilibrium[J].Physical Review B,1985,32(02):733. |
| [14] | Kittel C.Introduction to solid state physics[M].New York:Wildy,1996:23. |
| [15] | Simmons G;Wang H.Single crystal elastic constants and calculated aggregete properties:A handbook[M].Cambridge,MA:The MIT Press,1971:30. |
| [16] | Born M .Thermodynamics of crystals and melting[J].Journal of Chemical Physics,1939,7(08):591. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%