Thermal conductivity prediction of MgAl2O4:a non-equilibrium molecular dynamics calculation
MgAl 2 O 4 的热传导性预言: 非平衡分子的动力学计算作者机构：School of Materials Science and EngineeringDalian University of TechnologyDalian 116000LiaoningChina
出 版 物：《Journal of Iron and Steel Research International》 (国际钢铁研究杂志)
年 卷 期：2020年第27卷第5期
页 面：500-505页
核心收录：
学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）]
主 题：Non-equilibrium molecular dynamics Thermal conductivity Magnesium aluminate spinel Antisite defect Grain boundary
摘 要：Magnesium aluminate spinel(MgAl2O4)is widely used in steel metallurgy *** conductivity at high temperature signifcantly infuences the cooling process of blast furnace and the heat preservation of steel *** efect of external(temperature)and internal(antisite defect and grain boundary)factors on the thermal conductivity of MgAl2O4 was studied with non-equilibrium molecular *** main factors afecting the thermal conductivity of MgAl2O4 were *** the temperature range of 100-2000 K,the results showed that the thermal conductivity of MgAl2O4 changed from 11.54 to 4.95 W/(m K)with the increase in temperature and was relatively stable at the temperature above 1000 *** thermal conductivity of MgAl2O4 declined frst and then rose with the increase in the antisite defects,and the minimum value was 6.95 W/(m K)at the inversion parameter i=*** addition,grain boundaries reduced the thermal conductivity of MgAl2O4 by 20%-30%at temperature below 1000 K comparing with the non-grain boundary *** grain boundary rotation angle at temperature above 1000 K had less efect on the thermal conductivity than that below 1000 *** simulation scheme for thermal conductivity of MgAl2O4 can also be applied to the study of other nonmetallic ceramics.
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