氮化铝热膨胀系数及高温弹性系数的第一性原理研究  

Thermal expansion coefficients and high temperature elastic constants of AlN from first principles calculations

作　　者：阴知见[1] 邵天骄[2] 温斌[1] 

机构地区：[1]燕山大学亚稳材料制备技术与科学国家重点实验室,河北秦皇岛066004 [2]大连理工大学材料科学与工程学院,辽宁大连110023

出　　处：《燕山大学学报》2013年第1期27-33,共7页Journal of Yanshan University

基　　金：国家自然科学基金资助项目(51121061,51131002);河北省应用基础研究计划重点基础研究项目(12965135D)

摘　　要：结合连续弹性理论和第一性原理方法,对氮化铝晶体的热膨胀系数和高温弹性系数进行了理论计算。计算结果表明,当温度高于500 K时,六角和立方氮化铝的热膨胀系数随温度升高呈线性增加。当温度为2000K时,六角氮化铝轴、轴的热膨胀系数分别为0.853 49×105K1和0.849 64×105K1;立方氮化铝轴的热膨胀系数为1.353 7×105K1。当温度从0 K升高到2 000 K,六角氮化铝的弹性系数11,12,13,33和44下降幅度分别为10.61%,4.52%,2.0%,13.80%和20.76%,而立方氮化铝的弹性系数11,12和44的下降幅度分别为29.23%,35.33%和21.10%。By combining continual elastic theory and first principle calculation,the thermal expansion coefficients and elastic constants of AlN have been studied in this work.It was indicated that the thermal expansion coefficient for both hexagonal and cubic AlN increases linearly with temperature above 500 K.At 2 000 K,the thermal expansion coefficient for hexagonal AlN is 0.853？K and 0.850？K along lattice and,respectively,while for cubic AlN,the thermal expansion coefficient is 1.353？K.Within the temperature range from 0 to 2 000 K,for hexagonal AlN,the elastic constants,,,and decrease by 10.61%,4.52%,2.0%,13.80% and 20.76%,respectively,while for cubic AlN,the elastic constants,and decrease by 29.23%,35.33% and 21.10%,respectively.

关 键 词：高温高压 热膨胀系数 弹性系数 第一性原理 氮化铝 

分 类 号：TN304.2[电子电信—物理电子学]