Verification of Tersoff's Potential for Static Structural Analysis of Solids of Group-IV Elements

概要

論文の詳細を見る
We have carried out several stringent tests of Tersoff's potential through static structural analysis of solids of group-IV elements and examined the chemical properties of the Tersoff's potential for C, Si and Ge. It is clear that Tersoff's potential has a limited ability to describe the differences in chemical reactivity between elemental Ge and Si, but well describes the chemical differences of valence s and p electron properties between elemental C and Si. Tersoff's potential has higher force constants for angular distortions than those seen in actual systems. We assume that the well-known higher melting points of Tersoff's potential are due to the larger force constants for angular distortions. The calculated elastic constants and Poisson ratios indicate congruity with the experimental values in every element. Tersoff's potential has good transferability and will be an effective tool for evaluating new materials composed of group-IV elements.
社団法人応用物理学会の論文
1998-02-15