Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys
Although PtAl alloy is a promising high-temperature material, the mechanical properties and thermodynamic behavior of PtAl alloy under high pressure is entirely unknown. To solve this problem, here, we apply the first-principles calculations to study the influence of high pressure on the structural...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-01-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423030636 |
| _version_ | 1827368373597503488 |
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| author | Yong Pan Feihong Yang |
| author_facet | Yong Pan Feihong Yang |
| author_sort | Yong Pan |
| collection | DOAJ |
| description | Although PtAl alloy is a promising high-temperature material, the mechanical properties and thermodynamic behavior of PtAl alloy under high pressure is entirely unknown. To solve this problem, here, we apply the first-principles calculations to study the influence of high pressure on the structural stability, mechanical and thermodynamic properties of PtAl alloy. Here, the α-PtAl and β-PtAl alloys under high pressure are selected. The calculated results show that α-PtAl has better thermodynamic stability in comparison to β-PtAl under pressure. Whether zero pressure or high pressure, this α-PtAl is a dynamical stability, in while the β-PtA is a dynamical instability. Although the elastic constants and elastic modulus of two PtAl alloys increase with increasing pressure, the ductility of two PtAl becomes better. Importantly, it is found that the calculated shear modulus and Young's modulus of α-PtAl are higher than the β-PtAl under high-pressure. Naturally, the high elastic modulus of PtAl is demonstrated by the change of Pt–Al bond under high-pressure. With increasing pressure, the bond length of Pt–Al bond becomes shorter whether α-PtAl or β-PtAl. Finally, it is found that the calculated Debye temperature (θD) of α-PtAl is higher than the β-PtAl under high pressure. |
| first_indexed | 2024-03-08T09:29:21Z |
| format | Article |
| id | doaj.art-eae1c2b2f03f4daa91cb522458a404ba |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-08T09:29:21Z |
| publishDate | 2024-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-eae1c2b2f03f4daa91cb522458a404ba2024-01-31T05:43:15ZengElsevierJournal of Materials Research and Technology2238-78542024-01-0128381389Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloysYong Pan0Feihong Yang1Corresponding author.; Schools of New Energy and Materials, Southwest Petroleum University, Chengdu, 610500, ChinaSchools of New Energy and Materials, Southwest Petroleum University, Chengdu, 610500, ChinaAlthough PtAl alloy is a promising high-temperature material, the mechanical properties and thermodynamic behavior of PtAl alloy under high pressure is entirely unknown. To solve this problem, here, we apply the first-principles calculations to study the influence of high pressure on the structural stability, mechanical and thermodynamic properties of PtAl alloy. Here, the α-PtAl and β-PtAl alloys under high pressure are selected. The calculated results show that α-PtAl has better thermodynamic stability in comparison to β-PtAl under pressure. Whether zero pressure or high pressure, this α-PtAl is a dynamical stability, in while the β-PtA is a dynamical instability. Although the elastic constants and elastic modulus of two PtAl alloys increase with increasing pressure, the ductility of two PtAl becomes better. Importantly, it is found that the calculated shear modulus and Young's modulus of α-PtAl are higher than the β-PtAl under high-pressure. Naturally, the high elastic modulus of PtAl is demonstrated by the change of Pt–Al bond under high-pressure. With increasing pressure, the bond length of Pt–Al bond becomes shorter whether α-PtAl or β-PtAl. Finally, it is found that the calculated Debye temperature (θD) of α-PtAl is higher than the β-PtAl under high pressure.http://www.sciencedirect.com/science/article/pii/S2238785423030636PtAl high temperature alloysHigh pressure behaviorMechanical propertiesThermodynamic propertiesFirst-principles calculations |
| spellingShingle | Yong Pan Feihong Yang Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys Journal of Materials Research and Technology PtAl high temperature alloys High pressure behavior Mechanical properties Thermodynamic properties First-principles calculations |
| title | Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys |
| title_full | Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys |
| title_fullStr | Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys |
| title_full_unstemmed | Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys |
| title_short | Influence of pressure on the structural, elastic and thermodynamic properties of α- and β- PtAl high temperature alloys |
| title_sort | influence of pressure on the structural elastic and thermodynamic properties of α and β ptal high temperature alloys |
| topic | PtAl high temperature alloys High pressure behavior Mechanical properties Thermodynamic properties First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423030636 |
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