含氧纳米多晶 α-Ti拉伸力学性能与变形机制的分子动力学模拟

任军强, 邵珊, 王启, 卢学峰, 薛红涛, 汤富领

Molecular Dynamics Simulation of Tensile Mechanical Properties and Deformation Mechanism of Oxygen-Containing Nano-Polycrystalline α-Ti

REN Junqiang, SHAO Shan, WANG Qi, LU Xuefeng, XUE Hongtao, TANG Fuling

表2 二元系统Ti-O的2NNMEAM参数[15]

Table 2 2NNMEAM parameters for the Ti-O binary systems[15]

Parameter Ti-O Unit ΔEc 1.5280 eV Re 0.20649 nm α 7.4455 - d 0.01 - Cmin(i j i) 1.00 - Cmin(j i j) 0.97 - Cmin(i i j) 1.46 - Cmin(i j j) 1.46 - Cmax(i j i) 2.80 - Cmax(j i j) 2.51 - Cmax(i i j) 2.80 - Cmax(i j j) 2.80 - ρ0(O) / ρ0(Ti) 12.0 -