{"title":"六方三元相 Mo2Ga2C 及其向层状碳化物 Mo2C 演化的理论预测","authors":"Shouxin Cui, Biao Ma, W. Feng, Jun Li","doi":"10.1139/cjp-2024-0017","DOIUrl":null,"url":null,"abstract":"The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical prediction of hexagonal ternary phase Mo2Ga2C and its evolution to layered carbide Mo2C\",\"authors\":\"Shouxin Cui, Biao Ma, W. Feng, Jun Li\",\"doi\":\"10.1139/cjp-2024-0017\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.\",\"PeriodicalId\":9413,\"journal\":{\"name\":\"Canadian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2024-04-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1139/cjp-2024-0017\",\"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":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2024-0017","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}
引用次数: 0
摘要
利用晶体结构搜索技术和第一原理计算相结合的方法确定了 Mo2Ga2C 的稳定结构。Mo2Ga2C 晶体为六方层状结构,空间群为 P63/ m m c(编号 194),是传统 M n+1AX n 相的典型结构。声子色散和弹性常数分别证实了所预测结构的动力学和力学稳定性。通过分析化学键在拉伸和剪切变形下的稳定性,研究了 Mo2Ga2C 的结构稳定性。Mo2Ga2C 的层状结构稳定性取决于拉伸和剪切应变下共价 Mo-Ga 键的强度。对 Mo2Ga2C 的应力-应变关系进行了评估,并与 Mo2GaC 进行了比较。通过选择性地去除 Mo2Ga2C 中的 Ga 原子,可以得到二维层状 Mo2C。理论预测单层 Mo2C 具有金属特性,有望用作阳极和热电材料。
Theoretical prediction of hexagonal ternary phase Mo2Ga2C and its evolution to layered carbide Mo2C
The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.