to Baben M, Achenbach J O, von Lilienfeld O A
GTT Technologies, Kaiserstraße 100, 52134 Herzogenrath, Germany.
Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen, Germany.
J Chem Phys. 2016 Mar 14;144(10):104103. doi: 10.1063/1.4943372.
We assess the concept of alchemical transformations for predicting how a further and not-tested change in composition would change materials properties. This might help to guide ab initio calculations through multidimensional property-composition spaces. Equilibrium volumes, bulk moduli, and relative lattice stability of fcc and bcc 4d transition metals Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag are calculated using density functional theory. Alchemical derivatives predict qualitative trends in lattice stability while equilibrium volumes and bulk moduli are predicted with less than 9% and 28% deviation, respectively. Predicted changes in equilibrium volume and bulk moduli for binary and ternary mixtures of Rh-Pd-Ag are in qualitative agreement even for predicted bulk modulus changes as large as +100% or -50%. Based on these results, it is suggested that alchemical transformations could be meaningful for enhanced sampling in the context of virtual high-throughput materials screening projects.
我们评估了炼金术转变的概念，以预测成分中进一步的、未经测试的变化将如何改变材料特性。这可能有助于指导通过多维性质-成分空间进行的从头计算。使用密度泛函理论计算了面心立方（fcc）和体心立方（bcc）4d过渡金属Zr、Nb、Mo、Tc、Ru、Rh、Pd和Ag的平衡体积、体模量以及相对晶格稳定性。炼金术导数预测了晶格稳定性的定性趋势，而平衡体积和体模量的预测偏差分别小于9%和28%。对于Rh-Pd-Ag二元和三元混合物，即使预测的体模量变化高达+100%或-50%，平衡体积和体模量的预测变化在定性上也是一致的。基于这些结果，有人提出炼金术转变对于虚拟高通量材料筛选项目中的增强采样可能是有意义的。
