Effect of pressure of vanadium nitride using XRD and DFT

IF 1.2 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

High Pressure Research Pub Date : 2023-01-02 DOI:10.1080/08957959.2023.2191195

L. Xiong, Lujun Huang, Dujin Liu, Yingchun Ding, Junran Zhang

引用次数: 0

Abstract

ABSTRACT In this study, synchrotron radiation X-ray diffraction is used to study the equation of state of vanadium nitride in a diamond anvil cell at room temperature. Experimental results reveal the high stability of the cubic structure up to 76 GPa pressure. In addition, the bulk modulus of vanadium nitride derived from XRD data is K 0 = 328.4(2.8) GPa with K 0′ = 5.86(0.14). Finally, the high pressure compression behavior is investigated to 80 GPa using density functional theory of first-principle calculations, and the obtained bulk elastic modulus is 316 GPa. Vanadium nitride is not magnetic in the whole pressure range and is metallic. Highlights • We have investigated the equation of state of VN under high pressure with silicone oil as the pressure transmitting medium to 76 GPa. • It was found that the face-centred cubic structure of VN maintains the maximum pressure of 76 GPa. • We have carried out first-principles calculations and obtained the equation of state, band structure, and electronic density of state of VN to 80 GPa.

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用XRD和DFT分析了压力对氮化钒的影响

摘要本研究采用同步辐射X射线衍射方法研究了氮化钒在金刚石砧座室中的室温状态方程。实验结果表明，立方结构的稳定性高达76 GPa压力。此外，根据XRD数据得出氮化钒的体积模量为K 0 = 328.4（2.8） K为0′的GPa = 5.86（0.14）。最后，研究了高压压缩行为至80 GPa采用密度泛函第一性原理理论计算，得到的体积弹性模量为316 GPa。氮化钒在整个压力范围内没有磁性，并且是金属的。亮点•我们研究了VN在高压下的状态方程，其中硅油是76的压力传递介质 GPa.•研究发现，VN的面心立方结构保持了76的最大压力 GPa.•我们进行了第一性原理计算，得到了VN到80的态方程、能带结构和电子态密度 GPa。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

High Pressure Research 物理-物理：综合

CiteScore

3.80

自引率

5.00%

发文量

审稿时长

2 months

期刊介绍： High Pressure Research is the leading journal for research in high pressure science and technology. The journal publishes original full-length papers and short research reports of new developments, as well as timely review articles. It provides an important forum for the presentation of experimental and theoretical advances in high pressure science in subjects such as: condensed matter physics and chemistry geophysics and planetary physics synthesis of new materials chemical kinetics under high pressure industrial applications shockwaves in condensed matter instrumentation and techniques the application of pressure to food / biomaterials Theoretical papers of exceptionally high quality are also accepted.