α-铁中过渡金属溶质的重标势
Rescaled potential for transition metal solutes in a-iron
摘要：
我们提出了经验电位的α-铁中的稀过渡金属溶质。它是Finnis-Sinclair形式的，因此适合于十亿原子的分子动力学模拟。第一性原理计算表明，在过渡金属系列中存在明显的趋势，这使我们能够将重新标度参数与主量子数和d电子数联系起来。已经开发了潜在的使用重新缩放技术，以提供溶质-铁和溶质-溶质的相互作用，从现有的铁电位。
英文摘要：
We present empirical potentials for dilute transition metal solutes in a-iron. It is in the Finnis-Sinclair form and is therefore suitable for billion atom molecular dynamics simulations. First principles calculation shows that there are clear trends across the transition metal series which enable us to relate the rescaling parameters to principal quantum number and number of d electrons. The potential has been developed using a rescaling technique to provide solute-iron and solute-solute interactions from an existing iron potential.
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