Interatomic Potentials for Some Binary Oxides

作     者：M.Nadeem, M.J.Akhtar, R.Shaheen and M.N.Haque Nuclear Physics Division, Pakistan Institute of Nuclear Science and Technology, P.O. Nilore, Islamabad, Pakistan A.Y.Khan Department of Chemistry, Quaid-i-Azam University, Islamabad, 

作者机构：Pakistan Inst Nucl Sci & Technol Div Nucl Phys Islamabad Pakistan 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2001年第17卷第6期

页      面：638-642页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

主　　题：constants Frenkel derivation coordinates struc divalent Faraday ionic fitting dipole 

摘      要：Using atomistic computer simulation methods we have derived a new set of interatomic potential parameters for some binary oxides, comprising divalent transition elements (rock-salt structured) and tetravalent metals. Computational techniques based on the minimization of the crystal energy with respect to atomic coordinates have been employed. Crystal properties were calculated and compared with the experimental data to check the reliability of our potential models. Intrinsic (Schottky and Frenkel) defect energies were also calculated and compared with previous studies. There is a good agreement between these calculations, which shows that the new potential parameters are reliable and can be used with confidence for future investigations.