L. Xiong, Lujun Huang, Dujin Liu, Yingchun Ding, Junran Zhang
{"title":"用XRD和DFT分析了压力对氮化钒的影响","authors":"L. Xiong, Lujun Huang, Dujin Liu, Yingchun Ding, Junran Zhang","doi":"10.1080/08957959.2023.2191195","DOIUrl":null,"url":null,"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.","PeriodicalId":12864,"journal":{"name":"High Pressure Research","volume":"43 1","pages":"58 - 67"},"PeriodicalIF":1.2000,"publicationDate":"2023-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effect of pressure of vanadium nitride using XRD and DFT\",\"authors\":\"L. Xiong, Lujun Huang, Dujin Liu, Yingchun Ding, Junran Zhang\",\"doi\":\"10.1080/08957959.2023.2191195\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":12864,\"journal\":{\"name\":\"High Pressure Research\",\"volume\":\"43 1\",\"pages\":\"58 - 67\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2023-01-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"High Pressure Research\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1080/08957959.2023.2191195\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Pressure Research","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1080/08957959.2023.2191195","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Effect of pressure of vanadium nitride using XRD and DFT
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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
