论文部分内容阅读
通过拟合Mg的晶格能、晶格常数、弹性常数,并将其与前人的结果相比较后获得了描述Mg的最优长程Finnis-Sinclair(F-S)势函数参数,使用同样方法并引入修正因子后得到了Zn的长程F-S势参数.基于单质Zn,Mg的F-S势参数,进一步拟合合金Mg21Zn25,MgZn2,Mg2Zn11的晶格常数、晶格能获得Zn-Mg原子对的F-S势参数,构建了整套描述Zn-Mg合金的长程F-S势参数.在此基础上,对Zn,Mg单质及其合金在300K下进行了分子动力学模拟验证,并通过与其完美晶体结构的比较证明了本套势参数对Zn-Mg合金描述的适用性.最终得到了Zn-Mg合金的长程F-S势函数参数.
The optimal long-range Finnis-Sinclair (FS) potential function parameters describing Mg are obtained by fitting the lattice energy, lattice constant and elastic constant of Mg, and comparing with previous results, using the same method and introducing The long-range FS potential parameters of Zn are obtained by the correction factor.Furthermore, the lattice constants of the Mg 2 Zn 25, MgZn 2 and Mg 2 Zn 11 alloys can be fitted by the FS potential parameters of Zn and Mg, and the FS potential parameters of Zn- A set of long-range FS potential parameters describing the Zn-Mg alloy was constructed.On this basis, the molecular dynamics simulations of Zn, Mg and their alloys were carried out at 300K, and the comparison with the perfect crystal structure proves that this set Potential parameters for the description of the Zn-Mg alloy.The ultimate FS potential function parameters of the Zn-Mg alloy finally obtained.