{"title":"新型氢化物包晶 XInH3 (X=Rb, Cs)* 的力学、电子结构、光学、热力学性质和储氢的第一原理研究","authors":"","doi":"10.1016/j.physb.2024.416488","DOIUrl":null,"url":null,"abstract":"<div><p>The structure, mechanical, electronic, optical, thermodynamic properties and hydrogen storage capacities of XInH<sub>3</sub> (X = Rb, Cs) are simulated using the first-principles method. The calculated mechanical properties demonstrate that XInH<sub>3</sub> compounds own anisotropy, mechanical stability, and ductility. XInH<sub>3</sub>'s interatomic bonds are ionic and bond stretching predominates in XInH<sub>3</sub> in accordance with Kleinman's parameter. The greater machinability index of RbInH<sub>3</sub> means that it is more suitable for machining. According to the electronic structures, XInH<sub>3</sub> are metallic. Analysis of their optical properties demonstrates that XInH<sub>3</sub> have good absorption properties in the UV range. Moreover, thermodynamic properties, including free energy, energy, entropy and heat capacity are also analyzed. Taking into account the formation energy, Born stability criterion and phonon dispersion curve, XInH<sub>3</sub> compounds show thermodynamic, mechanical, and dynamic stability. In addition, RbInH<sub>3</sub> and CsInH<sub>3</sub> have gravimetric hydrogen storage capacities with 1.466 and 1.191 wt%, respectively. These results are evidence that XInH<sub>3</sub> hydrides are potential candidate materials in the field of hydrogen storage. These investigations provide an important theoretical basis for further exploring the application of hydride materials in the field of hydrogen storage.</p></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles study of mechanical, electronic structure, optical, thermodynamic properties and hydrogen storage for new hydride perovskites XInH3 (X=Rb, Cs)*\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416488\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The structure, mechanical, electronic, optical, thermodynamic properties and hydrogen storage capacities of XInH<sub>3</sub> (X = Rb, Cs) are simulated using the first-principles method. The calculated mechanical properties demonstrate that XInH<sub>3</sub> compounds own anisotropy, mechanical stability, and ductility. XInH<sub>3</sub>'s interatomic bonds are ionic and bond stretching predominates in XInH<sub>3</sub> in accordance with Kleinman's parameter. The greater machinability index of RbInH<sub>3</sub> means that it is more suitable for machining. According to the electronic structures, XInH<sub>3</sub> are metallic. Analysis of their optical properties demonstrates that XInH<sub>3</sub> have good absorption properties in the UV range. Moreover, thermodynamic properties, including free energy, energy, entropy and heat capacity are also analyzed. Taking into account the formation energy, Born stability criterion and phonon dispersion curve, XInH<sub>3</sub> compounds show thermodynamic, mechanical, and dynamic stability. In addition, RbInH<sub>3</sub> and CsInH<sub>3</sub> have gravimetric hydrogen storage capacities with 1.466 and 1.191 wt%, respectively. These results are evidence that XInH<sub>3</sub> hydrides are potential candidate materials in the field of hydrogen storage. These investigations provide an important theoretical basis for further exploring the application of hydride materials in the field of hydrogen storage.</p></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624008299\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624008299","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
First-principles study of mechanical, electronic structure, optical, thermodynamic properties and hydrogen storage for new hydride perovskites XInH3 (X=Rb, Cs)*
The structure, mechanical, electronic, optical, thermodynamic properties and hydrogen storage capacities of XInH3 (X = Rb, Cs) are simulated using the first-principles method. The calculated mechanical properties demonstrate that XInH3 compounds own anisotropy, mechanical stability, and ductility. XInH3's interatomic bonds are ionic and bond stretching predominates in XInH3 in accordance with Kleinman's parameter. The greater machinability index of RbInH3 means that it is more suitable for machining. According to the electronic structures, XInH3 are metallic. Analysis of their optical properties demonstrates that XInH3 have good absorption properties in the UV range. Moreover, thermodynamic properties, including free energy, energy, entropy and heat capacity are also analyzed. Taking into account the formation energy, Born stability criterion and phonon dispersion curve, XInH3 compounds show thermodynamic, mechanical, and dynamic stability. In addition, RbInH3 and CsInH3 have gravimetric hydrogen storage capacities with 1.466 and 1.191 wt%, respectively. These results are evidence that XInH3 hydrides are potential candidate materials in the field of hydrogen storage. These investigations provide an important theoretical basis for further exploring the application of hydride materials in the field of hydrogen storage.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces