Yingying Chen , Feifan Yan , Wenjin Jiang , Aijie Mao , Enci Zuo , Xi He , Gang Jiang
{"title":"新型镁锂化合物的结构、机械、电子和热力学性质的第一性原理研究","authors":"Yingying Chen , Feifan Yan , Wenjin Jiang , Aijie Mao , Enci Zuo , Xi He , Gang Jiang","doi":"10.1016/j.physleta.2025.130571","DOIUrl":null,"url":null,"abstract":"<div><div>Magnesium-lithium (Mg-Li) alloys are commonly employed in automotive, aerospace, and biomedicine fields due to their ease of casting, high strength-to-weight ratio, and excellent biocompatibility. A structure screening predicted successfully four unexpected potentially stable Mg-Li compounds (Mg<sub>7</sub>Li, Mg<sub>11</sub>Li<sub>5</sub>, Mg<sub>9</sub>Li<sub>7</sub>, and MgLi<sub>7</sub>). The stability calculation results reveal that four compounds are thermodynamically, dynamically, and mechanically stable. Especially, Mg<sub>7</sub>Li presents excellent mechanical properties owing to the stronger Li-Li covalent bonds, including bulk modulus with 32.33 GPa, shear modulus with 20.17 GPa, and Young's modulus with 50.09 GPa, which provides a strategy for improving mechanical properties of Mg alloys. Furthermore, the Mg<sub>11</sub>Li<sub>5</sub> and MgLi<sub>7</sub> exhibit lower lattice thermal conductivity with 0.92 W/mK and 0.71 W/mK, showing that they have potential applications in isolation or insulation materials. The findings are anticipated to yield thorough insight into the intrinsic characteristics in Mg-Li system and provide theoretical data to accelerate the development of high-performance Mg alloys.</div></div>","PeriodicalId":20172,"journal":{"name":"Physics Letters A","volume":"550 ","pages":"Article 130571"},"PeriodicalIF":2.3000,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles study on the structural, mechanical, electronic, and thermodynamic properties in novel Mg-Li compounds\",\"authors\":\"Yingying Chen , Feifan Yan , Wenjin Jiang , Aijie Mao , Enci Zuo , Xi He , Gang Jiang\",\"doi\":\"10.1016/j.physleta.2025.130571\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Magnesium-lithium (Mg-Li) alloys are commonly employed in automotive, aerospace, and biomedicine fields due to their ease of casting, high strength-to-weight ratio, and excellent biocompatibility. A structure screening predicted successfully four unexpected potentially stable Mg-Li compounds (Mg<sub>7</sub>Li, Mg<sub>11</sub>Li<sub>5</sub>, Mg<sub>9</sub>Li<sub>7</sub>, and MgLi<sub>7</sub>). The stability calculation results reveal that four compounds are thermodynamically, dynamically, and mechanically stable. Especially, Mg<sub>7</sub>Li presents excellent mechanical properties owing to the stronger Li-Li covalent bonds, including bulk modulus with 32.33 GPa, shear modulus with 20.17 GPa, and Young's modulus with 50.09 GPa, which provides a strategy for improving mechanical properties of Mg alloys. Furthermore, the Mg<sub>11</sub>Li<sub>5</sub> and MgLi<sub>7</sub> exhibit lower lattice thermal conductivity with 0.92 W/mK and 0.71 W/mK, showing that they have potential applications in isolation or insulation materials. The findings are anticipated to yield thorough insight into the intrinsic characteristics in Mg-Li system and provide theoretical data to accelerate the development of high-performance Mg alloys.</div></div>\",\"PeriodicalId\":20172,\"journal\":{\"name\":\"Physics Letters A\",\"volume\":\"550 \",\"pages\":\"Article 130571\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2025-04-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics Letters A\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0375960125003512\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics Letters A","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0375960125003512","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
First-principles study on the structural, mechanical, electronic, and thermodynamic properties in novel Mg-Li compounds
Magnesium-lithium (Mg-Li) alloys are commonly employed in automotive, aerospace, and biomedicine fields due to their ease of casting, high strength-to-weight ratio, and excellent biocompatibility. A structure screening predicted successfully four unexpected potentially stable Mg-Li compounds (Mg7Li, Mg11Li5, Mg9Li7, and MgLi7). The stability calculation results reveal that four compounds are thermodynamically, dynamically, and mechanically stable. Especially, Mg7Li presents excellent mechanical properties owing to the stronger Li-Li covalent bonds, including bulk modulus with 32.33 GPa, shear modulus with 20.17 GPa, and Young's modulus with 50.09 GPa, which provides a strategy for improving mechanical properties of Mg alloys. Furthermore, the Mg11Li5 and MgLi7 exhibit lower lattice thermal conductivity with 0.92 W/mK and 0.71 W/mK, showing that they have potential applications in isolation or insulation materials. The findings are anticipated to yield thorough insight into the intrinsic characteristics in Mg-Li system and provide theoretical data to accelerate the development of high-performance Mg alloys.
期刊介绍:
Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.