Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations

We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al(8)Fe(4)RE (RE = Sc, Y, La–Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation...

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Autores principales: Wang, Rongcheng, Tao, Xiaoma, Chen, Hongmei, Ouyang, Yifang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6427356/
https://www.ncbi.nlm.nih.gov/pubmed/30818823
http://dx.doi.org/10.3390/ma12050701
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author Wang, Rongcheng
Tao, Xiaoma
Chen, Hongmei
Ouyang, Yifang
author_facet Wang, Rongcheng
Tao, Xiaoma
Chen, Hongmei
Ouyang, Yifang
author_sort Wang, Rongcheng
collection PubMed
description We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al(8)Fe(4)RE (RE = Sc, Y, La–Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation indicated that all the 17 IMCs are stable. The elastic constants and various moduli indicated that Al(8)Fe(4)RE can be used as a strengthening phase due to its high Young’s modulus and shear modulus. The 3D surfaces of Young’s modulus for Al(8)Fe(4)RE showed anisotropic behavior, and the values of hardness for the IMCs were high (about 14 GPa). The phonon spectra showed that only Al(8)Fe(4)Y had a soft mode, which means the other IMCs are all dynamically stable.
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spelling pubmed-64273562019-04-15 Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations Wang, Rongcheng Tao, Xiaoma Chen, Hongmei Ouyang, Yifang Materials (Basel) Article We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al(8)Fe(4)RE (RE = Sc, Y, La–Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation indicated that all the 17 IMCs are stable. The elastic constants and various moduli indicated that Al(8)Fe(4)RE can be used as a strengthening phase due to its high Young’s modulus and shear modulus. The 3D surfaces of Young’s modulus for Al(8)Fe(4)RE showed anisotropic behavior, and the values of hardness for the IMCs were high (about 14 GPa). The phonon spectra showed that only Al(8)Fe(4)Y had a soft mode, which means the other IMCs are all dynamically stable. MDPI 2019-02-27 /pmc/articles/PMC6427356/ /pubmed/30818823 http://dx.doi.org/10.3390/ma12050701 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wang, Rongcheng
Tao, Xiaoma
Chen, Hongmei
Ouyang, Yifang
Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title_full Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title_fullStr Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title_full_unstemmed Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title_short Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations
title_sort phase stability and mechanical properties of al(8)fe(4)re via first-principle calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6427356/
https://www.ncbi.nlm.nih.gov/pubmed/30818823
http://dx.doi.org/10.3390/ma12050701
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