论文标题
与熔体冻结及其在确定晶体生长动力学中的作用相关的位移场
The Displacement Field Associated with the Freezing of a Melt and its Role in Determining Crystal Growth Kinetics
论文作者
论文摘要
通过使用最佳运输算法将晶体生长作为分配问题来计算与金属和盐冻结相关的原子位移。根据块状液体的动力学将这些位移转化为时间尺度，我们表明我们可以预测晶体生长速率的活化能，包括激活能明显小于液体中原子扩散的活化能。讨论了这种成功的例外，即将冻结在面部中心的立方晶体中，几乎没有激活能量。分配算法产生的原子位移使我们能够量化晶体结构和液体笼长度在确定晶体生长动力学的温度依赖性中的关键作用。
The atomic displacements associated with the freezing of metals and salts are calculated by treating crystal growth as an assignment problem through the use of an optimal transport algorithm. Converting these displacements into time scales based on the dynamics of the bulk liquid, we show that we can predict the activation energy for crystal growth rates, including activation energies significantly smaller than those for atomic diffusion in the liquid. The exception to this success, pure metals that freeze into face centred cubic crystals with little to no activation energy, are discussed. The atomic displacements generated by the assignment algorithm allows us to quantify the key roles of crystal structure and liquid caging length in determining the temperature dependence of crystal growth kinetics.
