论文标题
平衡BCC晶体融合界面处的本地集体动力学
Local collective dynamics at equilibrium BCC crystal-melt interfaces
论文作者
论文摘要
我们介绍了一项经典的分子动力学研究，该研究对平衡人体以人体中心（BCC）Fe晶体融合界面的平衡液相的集体动力学特性。对于三个界面方向（100），（110）和（111），通过计算中间散射函数，动力学结构因子和密度弛豫时间在感兴趣的顺序局部区域中来表征集体动力学。在所有三个BCC晶体融合界面方向中，集体动力学的各向异性速度均已提高。这种趋势与以前观察到的液态蒸气界面的局部集体动力学减慢[ACTA Mater 2020; 198：281]的降低有显着不同。检查界面依赖性的Ginzburg-landau（TDGL）理论的有效性，用于固化晶体融合界面动力系数，从而极好地一致性，从而与CMI KInetic系数的幅度和非模拟MI的动态均具有极好的一致性
We present a classical molecular-dynamics study of the collective dynamical properties of the coexisting liquid phase at equilibrium body-centered cubic (BCC) Fe crystal-melt interfaces. For the three interfacial orientations (100), (110), and (111), the collective dynamics are characterized through the calculation of the intermediate scattering functions, dynamical structure factors and density relaxation times in a sequential local region of interest. An anisotropic speed up of the collective dynamics in all three BCC crystal-melt interfacial orientations is observed. This trend differs significantly different from the previously observed slowing down of the local collective dynamics at the liquid-vapor interface [Acta Mater 2020;198:281]. Examining the interfacial density relaxation times, we revisit the validity of the recently developed time-dependent Ginzburg-Landau (TDGL) theory for the solidification crystal-melt interface kinetic coefficients, resulting in excellent agreement with both the magnitude and the kinetic anisotropy of the CMI kinetic coefficients measured from the non-equilibrium MD simulations
