摘要
利用基于第一性原理密度泛函理论的赝势平面波方法,对TaN、Ta-Si-N的B1型(NaCl)和B2型(CsCl)复合结构在压力下的的力学常数、体积-能量关系、焓-压关系以及声子色散关系图进行了计算和研究,并分析了他们的相对稳定性.根据计算结果,推断在90—110 GPa左右压力时,TaN薄膜将会发生由B1型向B2型的相变,且材料脆性增加;当压力在190—200GPa的范围内,Ta-Si-N薄膜也将发生B1→B2型的结构转变,由延展性材料压变为脆性材料.
The mechanical constants,volume energy curve,enthaly-pressure relation,phonon dispersion relations and relative stability of B1and B2types of TaN and Ta-Si-N films under pressures were calculated and studied using the plane wave pseudopotential method based on density functional theory(DFT).The results show that the phase transition of TaN film from B1type to B2type may occur in the pressure range of90-110GPa and material would become more brittle;B1type of Ta-Si-N film would transform into B2type in190-200GPa and it would be pressured into brittle material from ductile one.
作者
谭心
侯壮壮
董轶楠
刘尧尧
刘铁棒
TAN Xin;HOU Zhuang-Zhuang;DONG Yi-Nan;LIU Yao-Yao;LIU Tie-Bang(School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China;School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110004, China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第6期999-1004,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(61765012
51562031)
内蒙古自然科学基金(2015MS0550)
内蒙古高等学校研究项目(NJZY153)
内蒙古自治区科技创新引导项目(2017CXYD-2)
包头科技基金项目(2013J2001-1)
作者简介
谭心(1974-),女,汉族,内蒙古包头人,教授.,在读博士.主要研究方向为纳米材料计算仿真研究;通讯作者:侯壮壮.E-mail:houzhuangz@163.com.
