Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations
We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti<sub>2</sub>PbC, Zr<sub>2</sub>PbC, and Hf<sub>2</sub>PbC using the first-principles calculations. These structures display nanolaminate...
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MDPI AG
2021-11-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/12/1445 |
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| author | Tahani A. Alrebdi Mohammed Benali Kanoun Souraya Goumri-Said |
| author_facet | Tahani A. Alrebdi Mohammed Benali Kanoun Souraya Goumri-Said |
| author_sort | Tahani A. Alrebdi |
| collection | DOAJ |
| description | We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti<sub>2</sub>PbC, Zr<sub>2</sub>PbC, and Hf<sub>2</sub>PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants <i>C</i><sub>11</sub> and <i>C</i><sub>33</sub> rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities. |
| first_indexed | 2024-03-10T04:21:31Z |
| format | Article |
| id | doaj.art-071c5e51e38049c6ba2f904db5f91880 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T04:21:31Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj.art-071c5e51e38049c6ba2f904db5f918802023-11-23T07:47:51ZengMDPI AGCrystals2073-43522021-11-011112144510.3390/cryst11121445Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles CalculationsTahani A. Alrebdi0Mohammed Benali Kanoun1Souraya Goumri-Said2Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaDepartment of Physics, College of Science, King Faisal University, P.O. Box 400, Al-Ahsa 31982, Saudi ArabiaDepartment of Physics, College of Science, Alfaisal University, P.O. Box 50927, Riyadh 11533, Saudi ArabiaWe investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti<sub>2</sub>PbC, Zr<sub>2</sub>PbC, and Hf<sub>2</sub>PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants <i>C</i><sub>11</sub> and <i>C</i><sub>33</sub> rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.https://www.mdpi.com/2073-4352/11/12/1445211 MAX phasesmechanical propertieselectronic propertiesphononsDFT calculations |
| spellingShingle | Tahani A. Alrebdi Mohammed Benali Kanoun Souraya Goumri-Said Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations Crystals 211 MAX phases mechanical properties electronic properties phonons DFT calculations |
| title | Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations |
| title_full | Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations |
| title_fullStr | Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations |
| title_full_unstemmed | Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations |
| title_short | Physical Properties Investigations of Ternary-Layered Carbides M<sub>2</sub>PbC (M = Ti, Zr and Hf): First-Principles Calculations |
| title_sort | physical properties investigations of ternary layered carbides m sub 2 sub pbc m ti zr and hf first principles calculations |
| topic | 211 MAX phases mechanical properties electronic properties phonons DFT calculations |
| url | https://www.mdpi.com/2073-4352/11/12/1445 |
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