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1 纯Ti、O的2NNMEAM + Qeq参数[15]

Table 1 2NNMEAM + Qeq parameters of pure Ti and O[15]

Parameter hcp Ti Dimer O Unit Ec 4.87 2.56 eV Re 0.292 0.121 nm α 4.7195 6.8800 - A 0.66 1.44 - t(1) 6.80 0.10 - t(2) -2.00 0.11 - t(3) -12.00 0.00 - β(0) 2.70 5.47 - β(1) 1.00 5.30 - β(2) 3.00 5.18 - β(3) 1.00 5.57 - Cmin 1.00 2.00 - Cmax 1.44 2.80 - χ0 -1.192 10.11 eV·e-1 J0 8.436 20.5 eV·e-2 ΔE(2) 7.97 5.63 eV ΔE(3) 105 a 105 a eV ζ 8.3 23.9 nm-1 Z 1.408 0.00 e