{"title":"具有正交菱形结构的 SrAl2O4 在压力下的结构、弹性、电子、动态和热特性。","authors":"Hongli Guo, Huanyin Yang, Suihu Dang, Shunru Zhang, Haijun Hou","doi":"10.3390/molecules29215192","DOIUrl":null,"url":null,"abstract":"<p><p>Its outstanding mechanical and thermodynamic characteristics make SrAl<sub>2</sub>O<sub>4</sub> a highly desirable ceramic material for high-temperature applications. However, the effects of elevated pressure on the structural and other properties of SrAl<sub>2</sub>O<sub>4</sub> are still poorly understood. This study encompassed structural, elastic, electronic, dynamic, and thermal characteristics. Band structure calculations indicate that the direct band gap of SrAl<sub>2</sub>O<sub>4</sub> is 4.54 eV. In addition, the Cauchy pressures provide evidence of the brittle characteristics of SrAl<sub>2</sub>O<sub>4</sub>. The mechanical and dynamic stability of SrAl<sub>2</sub>O<sub>4</sub> is evident from the accurate determination of its elastic constants and phonon dispersion relations. In addition, a comprehensive analysis was conducted of the relationship between specific heat and entropy concerning temperature variations.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"29 21","pages":""},"PeriodicalIF":4.2000,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547771/pdf/","citationCount":"0","resultStr":"{\"title\":\"Structural, Elastic, Electronic, Dynamic, and Thermal Properties of SrAl<sub>2</sub>O<sub>4</sub> with an Orthorhombic Structure Under Pressure.\",\"authors\":\"Hongli Guo, Huanyin Yang, Suihu Dang, Shunru Zhang, Haijun Hou\",\"doi\":\"10.3390/molecules29215192\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Its outstanding mechanical and thermodynamic characteristics make SrAl<sub>2</sub>O<sub>4</sub> a highly desirable ceramic material for high-temperature applications. However, the effects of elevated pressure on the structural and other properties of SrAl<sub>2</sub>O<sub>4</sub> are still poorly understood. This study encompassed structural, elastic, electronic, dynamic, and thermal characteristics. Band structure calculations indicate that the direct band gap of SrAl<sub>2</sub>O<sub>4</sub> is 4.54 eV. In addition, the Cauchy pressures provide evidence of the brittle characteristics of SrAl<sub>2</sub>O<sub>4</sub>. The mechanical and dynamic stability of SrAl<sub>2</sub>O<sub>4</sub> is evident from the accurate determination of its elastic constants and phonon dispersion relations. In addition, a comprehensive analysis was conducted of the relationship between specific heat and entropy concerning temperature variations.</p>\",\"PeriodicalId\":19041,\"journal\":{\"name\":\"Molecules\",\"volume\":\"29 21\",\"pages\":\"\"},\"PeriodicalIF\":4.2000,\"publicationDate\":\"2024-11-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11547771/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecules\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.3390/molecules29215192\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecules","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3390/molecules29215192","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
Structural, Elastic, Electronic, Dynamic, and Thermal Properties of SrAl2O4 with an Orthorhombic Structure Under Pressure.
Its outstanding mechanical and thermodynamic characteristics make SrAl2O4 a highly desirable ceramic material for high-temperature applications. However, the effects of elevated pressure on the structural and other properties of SrAl2O4 are still poorly understood. This study encompassed structural, elastic, electronic, dynamic, and thermal characteristics. Band structure calculations indicate that the direct band gap of SrAl2O4 is 4.54 eV. In addition, the Cauchy pressures provide evidence of the brittle characteristics of SrAl2O4. The mechanical and dynamic stability of SrAl2O4 is evident from the accurate determination of its elastic constants and phonon dispersion relations. In addition, a comprehensive analysis was conducted of the relationship between specific heat and entropy concerning temperature variations.
期刊介绍：
Molecules (ISSN 1420-3049, CODEN: MOLEFW) is an open access journal of synthetic organic chemistry and natural product chemistry. All articles are peer-reviewed and published continously upon acceptance. Molecules is published by MDPI, Basel, Switzerland. Our aim is to encourage chemists to publish as much as possible their experimental detail, particularly synthetic procedures and characterization information. There is no restriction on the length of the experimental section. In addition, availability of compound samples is published and considered as important information. Authors are encouraged to register or deposit their chemical samples through the non-profit international organization Molecular Diversity Preservation International (MDPI). Molecules has been launched in 1996 to preserve and exploit molecular diversity of both, chemical information and chemical substances.
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