嵌入原子势在金属材料的结构及其物性的计算机模拟方面仍然有着重要的作用.针对面心立方结构的镍、铝及其合金,我们拟合了一种简单形式的嵌入原子势.势参数的拟合使用了相应材料的晶格常数,结合能、空位形成能以及三个弹性常数C11,C12,C44.除了一些高频部分的合理偏差之外,使用拟合的势参数得到的声子谱与实验结果符合良好.此外,得到的状态方程也与第一原理的理论结果很好地符合,说明了此嵌入原子势的可靠性.
The embedded atom method (EAM) potential is important for the computer simulations of physical properties of metals. We present an EAM potential with simple form for the fcc metals Ni, Al and their alloys. The lattice constant, the cohesive energy, the vacancy formation energy and three elastic constants ( C11 ,C12 ,C44 ) are used in the fitting process. Except for some tolerable deviations at the high frequency region, the phonon dispersions calculated by the present potential parameters are in good agreements with the experimental data. Furthermore, the equation of states obtained is also in good accord with that using the first-principles calculations, indicating the reliability of the present potential.