We apply the heat jet approach to realize atomic simulations at finite temperature for a Frenkel–Kontorova chain with moving dislocation. This approach accurately and efficiently controls the system temperature by injecting thermal fluctuations into the system from its boundaries, without modifying the governing equations for the interior domain. This guarantees the dislocation propagating in the atomic chain without nonphysical damping or deformation. In contrast to the non-equilibrium Nos–Hoover heat bath, the heat jet approach efficiently suppresses boundary reflections while the moving dislocation and interior waves pass across the boundary. The system automatically returns back to the equilibrium state after all non-thermal motions pass away. We further apply this approach to study the impact of periodic potential and temperature field on the velocity of moving dislocation.

我们应用热射流方法在有限温度下实现具有移动位错的 Frenkel-Kontorova 链的原子模拟。这种方法通过从边界向系统注入热波动来准确有效地控制系统温度，而无需修改内部域的控制方程。这保证了位错在原子链中传播而没有非物理阻尼或变形。与非平衡 Nos-Hoover 热浴相比，热射流方法有效地抑制了边界反射，而移动的位错和内波穿过边界。在所有非热运动消失后，系统会自动返回到平衡状态。