Department of Chemistry, University of Kansas, Lawrence, Kansas, USA.
Phys Rev Lett. 2011 Jul 8;107(2):025505. doi: 10.1103/PhysRevLett.107.025505. Epub 2011 Jul 7.
Nonequilibrium kinetic properties of alloy crystal-melt interfaces are calculated by molecular-dynamics simulations. The relationships between the interface velocity, thermodynamic driving force, and solute partition coefficient are computed and analyzed within the framework of kinetic theories accounting for solute trapping and solute drag. The results show a transition to complete solute trapping at high growth velocities, establish appreciable solute drag at low growth velocities, and provide insights into the nature of crystalline anisotropies and solute effects on interface mobilities.
通过分子动力学模拟计算了合金晶体-熔体界面的非平衡动力学性质。在考虑溶质捕获和溶质拖曳的动力学理论框架内，计算和分析了界面速度、热力学驱动力和溶质分配系数之间的关系。结果表明，在高生长速度下会过渡到完全的溶质捕获，在低生长速度下会产生明显的溶质拖曳，并深入了解晶体各向异性和溶质对界面迁移率的影响的本质。
