海泡石微观结构应力应变以及物理特性的分子动力学模拟  

MDS of Stress-strain and Physical Properties of Sepiolite Microstructure

作　　者：张扬扬 周友行[1,2] 徐长锋 何东柯 ZHANG Yangyang;ZHOU Youhang;XU Changfeng;HE Dongke(School of Mechanical Engineering,Xiangtan University,Hunan 411105,China;Engineering Research Center of Ministry of education of Xiangtan University,Hunan 411105,China)

机构地区：[1]湘潭大学机械工程学院,湖南湘潭411105 [2]湘潭大学、复杂轨道加工技术与装备教育部工程研究中心,湖南湘潭411105

出　　处：《材料科学与工程学报》2023年第2期229-234,共6页Journal of Materials Science and Engineering

基　　金：国家自然科学基金资助项目(52175254,51775468);湖南省教育厅科学研究资助项目(20A505);湖南省研究生科研创新项目(CX20210645,CX20220603);湘潭大学研究生科研创新资助项目(XDCX2021B174)。

摘　　要：本研究采用分子动力学方法模拟了海泡石微观结构在不同拉伸方向的应变下应力应变的变化,以及在温度和压强变化时,海泡石的物理特性变化规律。研究表明,海泡石特殊的层链状结构使其在不同方向上表现为各向异性,X轴方向上的最大失效应变为0.337,并且三个方向上的晶胞体积均未发生明显变化,说明材料延展性较好;在160℃范围内,杨氏模量随温度升高而减小,压强未见规律变化,但是温压对各弹性模量影响显著,温度升高,压强减小,体积模量和剪切模量减小,泊松比增加。In this article,molecular dynamics method is used to simulate the changes of stress and strain of sepiolite microstructure under different strain directions,and the changes of physical properties of sepiolite under the changes of temperature and pressure.Simulation results indicates that sepiolite is anisotropic in different directions due to its special layer chain structure.The maximum failure strain in X-axis direction is 0.337,and the unit cell volume in three directions has no obvious changes,which indicates that the material has good ductility.In the range of 160℃,Young’s modulus decreases with the increase of temperature,but the pressure does not change regularly.However,the temperature and pressure have a significant effect on the elastic modulus.With the increase of temperature,the pressure decreases,the bulk modulus and shear modulus decrease,and the Poisson’s ratio increases.

关 键 词：海泡石 分子动力学 温压 物理性能 弹性模量 

分 类 号：TQ172.42[化学工程—水泥工业]