First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds
In this study, the structural, elastic, and thermodynamic properties of DO<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> were investigated using the dens...
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| Online Access: | https://www.mdpi.com/1996-1944/14/6/1404 |
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| author | Yunfei Yang Changhao Wang Junhao Sun Shilei Li Wei Liu Hao Wu Jinshu Wang |
| author_facet | Yunfei Yang Changhao Wang Junhao Sun Shilei Li Wei Liu Hao Wu Jinshu Wang |
| author_sort | Yunfei Yang |
| collection | DOAJ |
| description | In this study, the structural, elastic, and thermodynamic properties of DO<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson’s ratio, the DO<sub>19</sub>-Co<sub>3</sub>X, L1<sub>2</sub>-Co<sub>3</sub>X, and μ-Co<sub>7</sub>X<sub>6</sub> compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1<sub>2</sub>-Co<sub>3</sub>X exhibited higher strength and brittleness than DO<sub>19</sub>-Co<sub>3</sub>X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co<sub>3</sub>X and Co<sub>7</sub>X<sub>6</sub> compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO<sub>19-</sub>Co<sub>3</sub>X and L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub>, the phase transformation temperatures for DO<sub>19-</sub>Co<sub>3</sub>X to L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub> were determined and obtained values were noted to match well with the experiment results. |
| first_indexed | 2024-03-10T13:15:56Z |
| format | Article |
| id | doaj.art-e22db1ffd8bd40519183e1c9eb103f45 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T13:15:56Z |
| publishDate | 2021-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-e22db1ffd8bd40519183e1c9eb103f452023-11-21T10:25:00ZengMDPI AGMaterials1996-19442021-03-01146140410.3390/ma14061404First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic CompoundsYunfei Yang0Changhao Wang1Junhao Sun2Shilei Li3Wei Liu4Hao Wu5Jinshu Wang6Key Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaIn this study, the structural, elastic, and thermodynamic properties of DO<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson’s ratio, the DO<sub>19</sub>-Co<sub>3</sub>X, L1<sub>2</sub>-Co<sub>3</sub>X, and μ-Co<sub>7</sub>X<sub>6</sub> compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1<sub>2</sub>-Co<sub>3</sub>X exhibited higher strength and brittleness than DO<sub>19</sub>-Co<sub>3</sub>X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co<sub>3</sub>X and Co<sub>7</sub>X<sub>6</sub> compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO<sub>19-</sub>Co<sub>3</sub>X and L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub>, the phase transformation temperatures for DO<sub>19-</sub>Co<sub>3</sub>X to L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub> were determined and obtained values were noted to match well with the experiment results.https://www.mdpi.com/1996-1944/14/6/1404first-principles calculationscobaltmolybdenumtungstenalloysmechanical property |
| spellingShingle | Yunfei Yang Changhao Wang Junhao Sun Shilei Li Wei Liu Hao Wu Jinshu Wang First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds Materials first-principles calculations cobalt molybdenum tungsten alloys mechanical property |
| title | First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds |
| title_full | First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds |
| title_fullStr | First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds |
| title_full_unstemmed | First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds |
| title_short | First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds |
| title_sort | first principles study of mechanical and thermodynamic properties of binary and ternary cox x w and mo intermetallic compounds |
| topic | first-principles calculations cobalt molybdenum tungsten alloys mechanical property |
| url | https://www.mdpi.com/1996-1944/14/6/1404 |
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