Thermal Properties of Magnesium Hydroxide Using First-Principles Method
The thermal properties of the crystalline magnesium hydroxide were investigated by first-principles method.The calculated results show that the forbidden band of phonon appears in both 14-19 THz and 33-102 THz.There are 3 acoustic lattice wave branches and 12 optical ones among which the two horizontal acoustic branches are degeneracy and two horizontal optical ones are degeneracy.Moreover,The constant-volume specific heat quickly increases at low temperature.But it tends to be flat at high temperature.Besides,the Debye temperature quickly increases to 483K from temperature 0K to 10K.But from temperature 100K to 1000K,it is linear with temperature approximately,whose increasing rate is about 1.333.At temperature of 1000K,the Debye temperature is 1930K,reaching its maximum.
Magnesium hydroxide Thermal properties First-principles Method
Qingli Ren Qiang Luo
School of Technical Physics,Xidian University,Xian 710071,China The Second Artillery Institute of Engineering,Xian 710025,China
国际会议
The Seventh China International Conference on High-Performance Ceramics (第七届先进陶瓷国际研讨会(CICC-7))
厦门
英文
609-612
2011-11-04（万方平台首次上网日期，不代表论文的发表时间）