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中国物理学会期刊

用于α-Al2O3分子动力学模拟的长程Finnis-Sinclair势函数

CSTR: 32037.14.aps.58.7838

Long-range Finnis-Sinclair potential for molecular dynamics simulation of α-Al2O3

CSTR: 32037.14.aps.58.7838
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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modified Matsui(m-Matsui)势的比较,结果达到或优于前人的结果.进而,在300 K的温度下对

     

    The molecular dynamics (MD) simulation of metal-metal oxide interface requires a uniform potential to simultaneously describe metal and metal oxide. Accordingly, we obtained a set of long-range Finnis-Sinclair (F-S) potential parameters of α-Al2O3. All of the parameters were fitted to the targets, i.e. the experimental lattice energy, lattice constants, and elastic constants of α-Al2O3. Meanwhile, we compared our results with those reported by EAM, Glue and modified Matsui (m-Matsui) potentials and found that our rcsults are equivalent or better. After that, MD simulation of α-Al2O3 at 300 K with our long-range F-S potential was performed and the pair correlation functions, coordination numbers were calculated. The good agreement between calculation results and experiments validated the feasibility of this set of F-S potential parameters to the description of α-Al2O3 system.

     

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