Phase transition and elastic properties of TiN under pressure from first-principles calculations
Phase transition and elastic properties of TiN under pressure from first-principles calculations
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第一性原理计算得出的 TiN 在压力下的相变和弹性性能
DOI：
10.1016/j.commatsci.2014.01.046
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发表时间：
2014-04
影响因子：
3.3
通讯作者：
Li, Wei
中科院分区：
文献类型：
--
作者：
Hao, Yan-Jun;Xiang, Gang;Yu, Bai-Ru;Li, Wei
采用密度泛函理论（DFT）方法，在广义梯度近似（GGA）的Perdew-Burke-Ernzerhof（PBE）形式下研究了氮化钛（TiN）的结构相变和弹性性质.我们的理论平衡结构参数与现有的实验结果和其他理论值符合得很好。从NaCl型（B1）到CsCl型（B2）结构的相变发生在约100 ℃。341.9 GPa。这一结论与Ahuja等人的结论一致，这与Ojha等人使用两体电子势理论的计算相反。此外，还发现在所考虑的整个压力范围内，锌-镍型（B3）和WC结构都不稳定。特别是首次研究了TiN的B1和B2结构在压力作用下的弹性性质。成功地获得了B1-TiN和B2-TiN的体积模量、剪切模量、纵波和横波速度，这些结果随压力的增加而单调增加。通过B/G分析，评价了TiN的脆塑行为。此外，还成功地获得了多晶材料的弹性性质，对材料的弹性性质进行了完整的描述。
The structural phase transition and elastic properties of Titanium Nitride (TiN) are investigated using density functional theory (DFT) method within the Perdew–Burke–Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our theoretical equilibrium structural parameters of TiN are in good agreement with the available experimental results and other theoretical values. The predicted phase transition from NaCl-type (B1) to CsCl-type (B2) structure occurs at ca. 341.9 GPa. This conclusion is in agreement with that of Ahuja et al., contrary to the calculation of Ojha et al. using a two-body interionic potential theory. In addition, it is found that the zinc-blende type (B3) and WC structures are not stable in the whole pressure range considered. Especially, the elastic properties of B1 and B2 structures for TiN under pressures are studied for the first time. The bulk moduli, shear moduli, compressional and shear wave velocities of B1–TiN and B2–TiN are obtained successfully and these results increase monotonically with increasing pressure. By analyzing ofB/G, the brittle-ductile behavior of TiN is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties.
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DOI：
10.1073/pnas.30.9.244
发表时间：
1944-01-01
影响因子：
11.1
作者：
Murnaghan, FD
通讯作者：
Murnaghan, FD
影响因子：
4
作者：
V. Zhukov;V. Gubanov;O. Jepsen;N. Christensen;O. Andersen
通讯作者：
V. Zhukov;V. Gubanov;O. Jepsen;N. Christensen;O. Andersen
影响因子：
2.1
作者：
L. Hultman;G. Håkansson;U. Wahlström;J. Sundgren;I. Petrov;F. Adibi;J. Greene
通讯作者：
L. Hultman;G. Håkansson;U. Wahlström;J. Sundgren;I. Petrov;F. Adibi;J. Greene
影响因子：
2.2
作者：
S. Kurth;J. Perdew
通讯作者：
S. Kurth;J. Perdew
影响因子：
5.4
作者：
X. Kui;J. Wang;Yanliang Liu;Jinyong Xu;Yuee Gao;Zhong Xu
通讯作者：
X. Kui;J. Wang;Yanliang Liu;Jinyong Xu;Yuee Gao;Zhong Xu