改进的嵌入原子势的多目标优化方法：在镁中的应用
A multi-objective optimization procedure to develop modified-embedded-atom-method potentials: an application to magnesium
摘要：
我们已经开发了一个多目标优化（MOO）程序，以最小的手工拟合来构建改进的嵌入原子方法（MEAM）的潜力。该程序已成功地应用于开发一种新的镁的MEAM电位。MOO程序的目的是最佳地再现多个目标值，包括从实验和密度泛函理论（DFT）的基础上的第一性原理计算获得的重要材料性能。优化的目标量包括弹性常数、结合能、表面能、空位形成能和各种结构中原子所受的力。新的潜力的准确性进行评估，通过计算镁的几种材料的性能，并将它们与以前公布的其他潜力得到的。我们发现，目前的MEAM潜力产生一个显着更好的整体协议与DFT计算和实验。
英文摘要：
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important materials properties obtained from experiments and first-principles calculations based on density-functional theory (DFT). The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy formation energies, and the forces on atoms in a variety of structures. The accuracy of the new potential is assessed by computing several material properties of Mg and comparing them with those obtained from other potentials previously published. We found that the present MEAM potential yields a significantly better overall agreement with DFT calculations and experiments.
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