{"title":"利用第一性原理计算对 Heusler 合金 ANiSn(A= TI、TH、U)三元化合物的结构、机械、电子、光学和热学特性进行理论研究","authors":"","doi":"10.1016/j.physb.2024.416582","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416582\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-27\",\"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/S0921452624009232\",\"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/S0921452624009232","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}
Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations
In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.
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