原子半径差对液态金属Cu的分子动力学模拟

运用分子动力学模拟方法,对Cu和CuCu＇（Cu＇的原子半径比Cu的大10%,两者的原子数比例为3∶1）两种金属体系进行了模拟研究.通过对径向分布函数的分析,发现CuCu＇的玻璃转变温度比Cu高;另外,在CuCu＇体系中铜原子周围的Cu＇原子数目的分布多于铜原子,CuCu＇体系的有序度高于Cu体系,说明合金中原子半径差...

The Molecular Dynamics Simulations of Atomic Radius Difference for Liquid Cu

Two metal systems of pure Cu and CuCu＇（ Cu＇represents atoms which radius is 10% larger than normal size Cu, the number ratio of Cu：Cu＇ = 3：1 ） have been studied by moleclar dynamics simulations. It is found that the glass transition temperature of CuCu＇is larger than Cu from the radial distribution function. In addition, the number of Cu＇atoms around the Cu is more than Cu in the system of CuCu＇, the degree of atomic ordering of the CuCu＇system is better than that of Cu. The results show that larger of atomic radius difference make for the better glass forming ability.