Branicio Paulo Sergio, Rino José Pedro, Gan Chee Kwan, Tsuzuki Hélio
Materials Theory and Simulation Laboratory, Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, 138632, Singapore.
J Phys Condens Matter. 2009 Mar 4;21(9):095002. doi: 10.1088/0953-8984/21/9/095002. Epub 2009 Jan 29.
Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.
利用分子动力学（MD）模拟和密度泛函理论计算对磷化铟进行了研究。MD模拟使用了一种针对磷化铟提出的有效相互作用势，该势拟合了一组选定的实验性质数据集。该势由二体和三体项组成，这些项代表了原子尺寸效应、电荷-电荷、电荷-偶极和偶极-偶极相互作用以及共价键的弯曲和拉伸。对弹性常数随密度和温度的变化、广义堆垛层错能和低指数表面能进行了预测。
