【摘要】 通过最小二乘法,拟合了一套六方密堆积结构(HCP)钛的解析型键序相互作用势(BOP).并用分子动力学方法测试了钛的结构稳定性.根据测试的结果得出该势函数能较好地再现钛的结构稳定性和力学性质.更多还原

【Abstract】 An analytical bond-order potential of hexagonal close-packed(hcp) Ti is developed to use the conjugate gradient least-squares minimization algorithm.The structural stability of Ti is tested to use molecular dynamics method and the result is in good agreement with the experimental information.更多还原