计算材料学-14-3-2.pdf

计算材料学 计算材料学第三章 原子间相互作用势 陈效双 中科院上海技术物理研究所、上海科技大学 1 本章提纲 1. 相互作用势的基本概念，对势 2. 金属键的经验势描述 3. 共价键的经验势描述 4. 分子力场方法 计算材料学第三章 3-3. 共价键合的经验势描述 多体势 势能函数的多体展开 原理上，一个人总是能通过许多体展开来表达一个系统的总势能. Typically they are truncated to the three-body term. They involve significantly more computation time than pair potential. One example is the Stillinger-Weber potential for semiconductors. Adding in angular dependence 在具有共价键的材料，一个角度项对模型化原子之间的相互作用是关键的. The simplest way is to expand the energy around an equilibrium value (of bond angle) employing Hook’s law O E.g., H O 2 H H θ =104.5º 0 1 2 E (θ) k (θ=−θ0 ) 2 This approach can be generalized to much more complicated angular dependence of 3 2 different types of bonds (sp , sp , d-orbitals, …), for example, Stillinger-Weber potential 共价键合的多体效应 在共价材料中原子间相互作用不仅取决于原子间距，而且与原子 间的成键方向密切相关。为了正确地描述共价键合，不仅要考虑 原子间的距离，而且要体现成键取向的变化对势函数的影响。 Stilling-Weber Potential • Stillinger-Weber (1985) focused on silicon and constructed two-and three-body terms with 7 adjustable parameters. • The pair potential is a product of inverse powers and an exponential function (attractive and repulsive parts). • The three-body potential is the product of an exponential and a cosine function (this ensures directionality and mechanical stability for ideal