Atomistic modelling of materials with bond-order potentials
Atomistic modelling of materials with bond-order potentials
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DOI：
10.3139/146.110207
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发表时间：
2009-11
影响因子：
0.8
通讯作者：
T. Hammerschmidt;R. Drautz;D. Pettifor
中科院分区：
文献类型：
--
作者：
T. Hammerschmidt;R. Drautz;D. Pettifor
摘要 具有有效模型势的材料的原子建模需要对不同原子环境中原子间键的断裂和形成进行可靠的描述。键序势提供了原子键合的可转移描述，同时它们在大规模原子模拟中的应用具有计算效率。我们通过将原子结构与电子结构联系起来，概述了键序势的基本原理及其从紧束缚电子结构的推导。我们讨论了结构能差定理在研究晶相稳定性趋势中的应用，并简要总结了利用解析和数值键序势对金属、碳氢化合物和半导体进行建模的代表性示例。
Abstract The atomistic modelling of materials with effective model potentials requires a reliable description of the breaking and making of interatomic bonds in different atomic environments. The bond-order potentials provide such a transferable description of atomic bonding while at the same time they are computationally efficient for application in large-scale atomistic simulations. We give an overview of the fundamentals of bond-order potentials and their derivation from the tight-binding electronic structure by linking the atomic structure to the electronic structure. We discuss the application of the structural energy difference theorem for studying trends in crystal phase stability and provide a brief summary of representative examples for modelling metals, hydrocarbons, and semiconductors with analytic and numerical bond-order potentials.