The diffusion of a vacancy in a deformed aluminum crystal is simulated by the methods of hyperdynamics and classical molecular dynamics. The method used to construct the bias potential for the hyperdynamic method was previously developed for the example of two-dimensional systems using pair potentials. The results indicate the possibility of applying the considered bias potential for the simulation of realistic three-dimensional systems through the use of many-body potentials. The dependences of acceleration of the simulation by the hyperdynamics method in comparison with molecular dynamics on temperature and the bias value of the potential are studied.

中文翻译：

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空位在晶体中扩散的超动力学模拟

空位在变形的铝晶体中的扩散是通过超动力学和经典分子动力学方法来模拟的。先前已经为使用对电势的二维系统示例开发了用于为超动力方法构造偏置电势的方法。结果表明，通过使用多体电势，可以将考虑的偏置电势用于模拟现实的三维系统。研究了通过超动力学方法模拟加速与分子动力学相比对温度和电位偏差值的依赖性。