Al2O3不同力场参数的介电性能的比较分析  

Comparative analysis of dielectric properties of Al2O3 with different force field parameters

作　　者：李辰 陈卫 任瑛[1] 李粮生 王彧斐[3] LI Cheng;CHEN Wei;REN Ying;LI Liangsheng;WANG Yufei(State Key Laboratory of Multiphase Complex Systems,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China;Science and Technology on Electromagnetic Scattering Laboratory,Beijing 100854,China;State Key Laboratory of Heavy Oil Processing,China University of Petroleum,Beijing 102249,China)

机构地区：[1]中国科学院过程工程研究所多相复杂系统国家重点实验室,北京市100190 [2]电磁散射重点实验室,北京市100854 [3]中国石油大学(北京)重质油国家重点实验室,北京市102200

出　　处：《计算机与应用化学》2019年第6期577-582,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(61490695)。

摘　　要：氧化铝是一种应用非常广泛的陶瓷涂层材料,其熔点在2330/K附近,现有的实验用的传感器在此高温下均不能正常工作。为了研究氧化铝的介电特性,分子动力学模拟成为了重要的研究手段。在氧化铝纯净物的分子动力学模拟中,常用的势函数包括Born-Mayer势、Buckingham势、Matsui势、Finnis-Sinclair势和Vashishta势,由这些势函数模拟得到的氧化铝的晶体结构信息、力学性能与实验取得了一致的结果,获得了普遍的认可。然而,目前鲜有利用这些势函数来计算氧化铝介电性能的报道,这些势函数在计算介电性能方面的优劣以及局限性也就不得而知。本工作分别选取上述五种势函数计算纯氧化铝在常温常压下的介电性能,通过分析偶极矩的关联函数,以是否存在洛伦兹偶极子振荡为依据来判断势函数的优劣。通过对比,Matsui势和Vashishta势能够模拟出洛伦兹偶极子振荡现象,而其他势函数不能正确的计算介电性能。Alumina is a widely used ceramic coating material.Its melting point is near 2330/K.The existing experimental sensors cannot work at this high temperature.In order to study the dielectric properties of alumina,molecular dynamics simulation has become an important research tool.In the molecular dynamics simulation of pure alumina,the commonly used potential functions include Born-Mayer potential,Buckingham potential,Matsui potential,Finnis-Sinclair potential and Vashishta potential.The crystal structure information and mechanical properties of alumina obtained by these potential functions are in agreement with the experimental results and are generally recognized.However,there are few reports using these potential functions to calculate the dielectric properties of alumina.The advantages and disadvantages of these potential functions in calculating dielectric properties are unknown.In molecular dynamics simulation,we choose different potential functions to calculate the dielectric properties of pure alumina at room temperature and pressure.By analyzing the correlation function of dipole moments,we can judge whether there is Lorentz dipole oscillation or not.By comparison,Matsui potential and Vashishta potential can simulate Lorentz dipole oscillation,while other potential functions can not correctly calculate dielectric properties.

关 键 词：分子动力学模拟 势函数 偶极子关联函数 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]