Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys
AlCoCrFeNiTi is one kind of high entropy alloys with potential applications in aerospace, electronics and machinery manufacturing, etc. Its microstructure, thermodynamic and mechanical properties vary with Al and Ti contents. The disordered structures of Al _x CoCrFeNiTi _1− _x ( x = 0–1.0) alloys...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2019-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab2b77 |
| _version_ | 1797747147369611264 |
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| author | Nanyun Bao Jie Zuo Zhenyu Du Mingli Yang Gang Jiang Li Zhang |
| author_facet | Nanyun Bao Jie Zuo Zhenyu Du Mingli Yang Gang Jiang Li Zhang |
| author_sort | Nanyun Bao |
| collection | DOAJ |
| description | AlCoCrFeNiTi is one kind of high entropy alloys with potential applications in aerospace, electronics and machinery manufacturing, etc. Its microstructure, thermodynamic and mechanical properties vary with Al and Ti contents. The disordered structures of Al _x CoCrFeNiTi _1− _x ( x = 0–1.0) alloys were generated and screened with the special quasi-random method. First-principles calculations with the Perdew–Burke–Ernzerhof functional and projector-augmented wave potential were carried out to further identify the structures and assess their thermodynamic and mechanical properties. The measured lattice constants and observed phase transition from bcc to fcc with Ti addition and Al reduction were reproduced in the calculations. The predicted transition point is at the Al content of about 8 at%. The heat capacity of the bcc and fcc structures exhibit similar temperature dependence, matching well with the empirical Dulong-Petit Model and the quantum Debye Model. The elastic constants and elastic moduli vary with the phase structures and compositions. The studied Al _x CoCrFeNiTi _1− _x alloys are predicted to possess good comprehensive mechanical performances, especially for x = 0.8 and 0.6 for the bcc structures and x = 0.5 for the fcc structures. The addition/reduction of Al atoms from the systems alters the electron localization/delocalization that has considerable influence on the interatomic interaction strength in the alloy systems. |
| first_indexed | 2024-03-12T15:47:58Z |
| format | Article |
| id | doaj.art-705a196ad1264fff9c295581c0bbfeb5 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:47:58Z |
| publishDate | 2019-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-705a196ad1264fff9c295581c0bbfeb52023-08-09T15:21:18ZengIOP PublishingMaterials Research Express2053-15912019-01-016909651910.1088/2053-1591/ab2b77Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloysNanyun Bao0https://orcid.org/0000-0002-2478-5063Jie Zuo1https://orcid.org/0000-0003-3528-8377Zhenyu Du2https://orcid.org/0000-0002-6121-2504Mingli Yang3https://orcid.org/0000-0001-8590-8840Gang Jiang4https://orcid.org/0000-0002-9385-0519Li Zhang5https://orcid.org/0000-0003-3829-1168Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, People’s Republic of ChinaCollege of Computer Science, Sichuan University , Chengdu 610065, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, People’s Republic of ChinaResearch Center for Materials Genome Engineering, Sichuan University , Chengdu 610065, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, People’s Republic of ChinaAlCoCrFeNiTi is one kind of high entropy alloys with potential applications in aerospace, electronics and machinery manufacturing, etc. Its microstructure, thermodynamic and mechanical properties vary with Al and Ti contents. The disordered structures of Al _x CoCrFeNiTi _1− _x ( x = 0–1.0) alloys were generated and screened with the special quasi-random method. First-principles calculations with the Perdew–Burke–Ernzerhof functional and projector-augmented wave potential were carried out to further identify the structures and assess their thermodynamic and mechanical properties. The measured lattice constants and observed phase transition from bcc to fcc with Ti addition and Al reduction were reproduced in the calculations. The predicted transition point is at the Al content of about 8 at%. The heat capacity of the bcc and fcc structures exhibit similar temperature dependence, matching well with the empirical Dulong-Petit Model and the quantum Debye Model. The elastic constants and elastic moduli vary with the phase structures and compositions. The studied Al _x CoCrFeNiTi _1− _x alloys are predicted to possess good comprehensive mechanical performances, especially for x = 0.8 and 0.6 for the bcc structures and x = 0.5 for the fcc structures. The addition/reduction of Al atoms from the systems alters the electron localization/delocalization that has considerable influence on the interatomic interaction strength in the alloy systems.https://doi.org/10.1088/2053-1591/ab2b77high entropy alloysfirst-principles calculationphase transformationthermodynamic stabilitymechanical properties |
| spellingShingle | Nanyun Bao Jie Zuo Zhenyu Du Mingli Yang Gang Jiang Li Zhang Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys Materials Research Express high entropy alloys first-principles calculation phase transformation thermodynamic stability mechanical properties |
| title | Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys |
| title_full | Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys |
| title_fullStr | Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys |
| title_full_unstemmed | Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys |
| title_short | Computational characterization of the structural and mechanical properties of AlxCoCrFeNiTi1−x high entropy alloys |
| title_sort | computational characterization of the structural and mechanical properties of alxcocrfeniti1 x high entropy alloys |
| topic | high entropy alloys first-principles calculation phase transformation thermodynamic stability mechanical properties |
| url | https://doi.org/10.1088/2053-1591/ab2b77 |
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