Thermal properties of high-k Hf_(1-x)Si_xO_2

作     者：司凤娟 路文江 汤富领 

作者机构：State Key Laboratory of Gansu Advanced Non-ferrous Metal MaterialsDepartment of Materials Science and EngineeringLanzhou University of Technology Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of EducationLanzhou University of Technology 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第7期

页      面：431-438页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 10964003 and 11164014) the Natural Science Foundation of Gansu Province, China (Grant No. 096RJZA102) the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20096201120002) the China Postdoctoral Science Foundation (Grant Nos. 20100470886 and 201104324) 

主　　题：thermal properties lattice structure high-k material 

摘      要：Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2.