TiN振动和热力学性质的第一性原理研究  

First-principles Study on Vibration and Thermodynamic Properties of TiN

作　　者：谭心[1,2] 王洋洋[2] 贾亦超[2] 李瑜庆[2] 穆庆鸽 

机构地区：[1]东北大学机械工程与自动化学院,沈阳110004 [2]内蒙古科技大学机械工程学院,包头014010

出　　处：《材料导报》2015年第4期129-135,共7页Materials Reports

基　　金：国家自然科学基金(50845065);内蒙古自然科学基金(2009MS0812);内蒙古自治区高等学校科学研究项目(NJ10103);内蒙古科技大学创新基金(2009NC028)

摘　　要：基于平面波赝势的第一性原理方法,对TiN的B1(NaCl)和B2(CsCl)以及B3(闪锌矿)复合结构的力学性能以及焓与压力之间的关系进行了研究,并讨论了它们的相对稳定性。通过研究分析可知,TiN在347GPa左右时会发生从B1到B2的结构相变,在-17.5GPa左右时会发生从B1到B3的结构相变。由声子频率对压强的依赖关系可知频率和带隙随着压力的增加而增加。另外高温区TiN的热膨胀系数受温度的影响较小。Using a plane-wave pseudo-potential density functional theory method, the relationship between enthalpy and pressure as well as mechanical properties of B1（NaCl）, B2（CsCl）, and sphalerite （B3）-TiN structures were investigated, and their relative stability was discussed. From the analysis and research,conclusion was made that the B1-TiN structure phase transformed into the B2-TiN structure phase when subjected to a pressure of approximately 347 GPa, whereas the phase transition from the NaCl to the sphalerite structure occured at approximately -17.5 GPa.The pressure dependence of phonon frequencies showed the frequency and band gap increased as pressure increa-sing.In addition, temperature affects slightly the thermal expansion coefficient of TiN at high temperature.

关 键 词：第一性原理 相变 热力学性质 振动 

分 类 号：O482[理学—固体物理]