The physical properties of Sc2PbC: A first-principles calculations
The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations. The optimized lattice parameters are in agreement with the experimental data. The therm...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-10-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723008069 |
| _version_ | 1827794334745886720 |
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| author | Qiang Fan Chunhai Liu Jianhui Yang |
| author_facet | Qiang Fan Chunhai Liu Jianhui Yang |
| author_sort | Qiang Fan |
| collection | DOAJ |
| description | The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations. The optimized lattice parameters are in agreement with the experimental data. The thermodynamic and mechanical stability of Sc2PbC is verified based on the formation enthalpy and single-crystal elastic constants. By analyzing the polycrystalline elastic moduli, it is found that Sc2PbC is brittle, very soft, easily machinable, and exhibits elastic anisotropy. Finally, thermodynamic properties such as Debye temperatures, thermal conductivity, melting temperature, and the temperature dependence of heat capacity are investigated. |
| first_indexed | 2024-03-11T18:31:13Z |
| format | Article |
| id | doaj.art-ad69ede13c9b4e3da25ebccf2bc993d3 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-11T18:31:13Z |
| publishDate | 2023-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-ad69ede13c9b4e3da25ebccf2bc993d32023-10-13T11:04:26ZengElsevierResults in Physics2211-37972023-10-0153107013The physical properties of Sc2PbC: A first-principles calculationsQiang Fan0Chunhai Liu1Jianhui Yang2School of New Energy Materials and Chemistry, Leshan Normal University, Leshan, Sichuan 614004, PR China; Leshan West Silicon Materials Photovoltaic and New Energy Industry Technology Research Institute, Leshan, Sichuan 614004, PR ChinaCollege of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu, Sichuan 610059, PR ChinaSchool of Mathematics and Physics, Leshan Normal University, Leshan, Sichuan 614004, PR China; Corresponding author.The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations. The optimized lattice parameters are in agreement with the experimental data. The thermodynamic and mechanical stability of Sc2PbC is verified based on the formation enthalpy and single-crystal elastic constants. By analyzing the polycrystalline elastic moduli, it is found that Sc2PbC is brittle, very soft, easily machinable, and exhibits elastic anisotropy. Finally, thermodynamic properties such as Debye temperatures, thermal conductivity, melting temperature, and the temperature dependence of heat capacity are investigated.http://www.sciencedirect.com/science/article/pii/S2211379723008069MAB phase boridesElastic propertiesAnisotropyThermodynamic properties |
| spellingShingle | Qiang Fan Chunhai Liu Jianhui Yang The physical properties of Sc2PbC: A first-principles calculations Results in Physics MAB phase borides Elastic properties Anisotropy Thermodynamic properties |
| title | The physical properties of Sc2PbC: A first-principles calculations |
| title_full | The physical properties of Sc2PbC: A first-principles calculations |
| title_fullStr | The physical properties of Sc2PbC: A first-principles calculations |
| title_full_unstemmed | The physical properties of Sc2PbC: A first-principles calculations |
| title_short | The physical properties of Sc2PbC: A first-principles calculations |
| title_sort | physical properties of sc2pbc a first principles calculations |
| topic | MAB phase borides Elastic properties Anisotropy Thermodynamic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723008069 |
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