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用金属势函数描述氧化物是实现金属-氧化物界面分子动力学模拟的关键.基于此,通过拟合α-Al2O3的晶格能、晶格常数、弹性常数,获得了一套用于描述α-Al2O3的长程Finnis-Sinclair(F-S)势.通过与已报道的描述α-Al2O3的EAM势、Glue势和modifiedMatsui(m-Matsui)势的比较,结果达到或优于前人的结果.进而,在300K的温度下对α-Al2O3体系进行了MD模拟,模拟结果与实验值也符合较好,证明了本套势参数对α-Al2O3及Fe-Al2O3界面描述的适用.
It is the key to describe the molecular dynamics simulation of metal-oxide interface by describing the oxide with metal potential function.Based on this, we obtain a set of equations for describing the α-Al2O3 lattice parameters, lattice constants and elastic constants, Al2O3 long-range Finnis-Sinclair (FS) potentials. The results achieved or surpassed the previous results by comparing with reported EAM potential, Glue potential and m-Matsui potential of α-Al2O3. The temperature of 300K was used to simulate the α-Al2O3 system. The simulation results are in good agreement with the experimental data, which proves the applicability of this set of potential parameters to the description of α-Al2O3 and Fe-Al2O3 interface.