Phase stability and mechanical response of tantalum nitrides to electronic excitation effect
Phase stability and mechanical response of tantalum nitrides to electronic excitation effect
复制标题
氮化钽对电子激发效应的相稳定性和机械响应
DOI：
10.1088/2053-1591/ab95d5
复制
发表时间：
2020-06
影响因子：
2.3
通讯作者：
Zhang Hong
中科院分区：
文献类型：
--
作者：
Yan Gai-Qin;Cheng Xin-Lu;Zhang Hong
在电子结构分析和声子谱计算的基础上，利用密度泛函理论研究了氮原子完全或部分占据亚晶格的氮化钽TaNx的相稳定性和对电子激发效应的机械响应。结果表明，立方相在室温下表现出晶格不稳定性，而六方相是动态稳定的。序列TaN（δ型）、TaN 0.43、TaN 0.5、TaN（AsNi型）、TaN 0.83、TaN（θ型）和TaN（ε型）的相位稳定性增加。非金属空位在六方相中的晶格稳定性比在立方相中的晶格稳定性强。随着电子温度的升高，电子激发效应使立方δ-TaN具有超稳定性，电子激发对TaN立方相和六方相稳定性的影响的物理根源是它们在费米能级附近的电子态密度的特殊性和三种不同成键类型的组合在电子激发下，晶格稳定性的反直觉行为出现或消失，作为对机械性能的响应。
Based on an analysis ofelectronic structures and phonon spectra calculationsas a function of electronic temperature Te using the density functional theory, we investigated the phase stability and mechanical responseto electronic excitation effect on variousphases of tantalum nitrides TaNx with fully or partially occupied nitrogen sublattices. The results suggest that the cubic phase exhibits lattice instability at room temperature, while the hexagonal phases are dynamically stable. The phase stability increases in the sequence TaN (δ-type), TaN0.43, TaN0.5, TaN (AsNi type), TaN0.83, TaN (θ-type), and TaN (ε-type). The nonmetal vacancies exhibit enhanced latticestability with hexagonal phasescompared to the cubicphase. The electronic excitation effect providedextra stability for cubic δ-TaNwith the increase inelectronic temperature, whilethe excitation results in a lower degree of stability for hexagonal phases.The physical origin of electronic excitation effects on both the cubic and hexagonal phase stability of TaN can be attributed to the peculiarities of their electronicdensities of states near the Fermi level and a combination of three different types of bonding characteristics.The counterintuitivebehavior oflattice stabilities appears or disappears as a response to mechanical properties under electronic excitation.
登录
查看更多内容
影响因子：
3.7
作者：
V. Ivashchenko;P. Turchi;E. Olifan
通讯作者：
V. Ivashchenko;P. Turchi;E. Olifan
影响因子：
1
作者：
O. Y. Zhizhun;Ya. V. Zaulichny;E. A. Zhurakovskii
通讯作者：
O. Y. Zhizhun;Ya. V. Zaulichny;E. A. Zhurakovskii
DOI：
10.1080/01418610208239596
发表时间：
2002-01
期刊：
Philosophical Magazine A
影响因子：
--
作者：
V. Brazhkin;A. Lyapin;R. Hemley
通讯作者：
V. Brazhkin;A. Lyapin;R. Hemley
影响因子：
3
作者：
E. Zhao;B. Hong;J. Meng;Zhijian Wu
通讯作者：
E. Zhao;B. Hong;J. Meng;Zhijian Wu
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J