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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(19) and L1(2) structured Co(3)X (X = W, Mo or both W and Mo) and μ structured Co(7)X(6) were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were...

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Autores principales: Yang, Yunfei, Wang, Changhao, Sun, Junhao, Li, Shilei, Liu, Wei, Wu, Hao, Wang, Jinshu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7998609/
https://www.ncbi.nlm.nih.gov/pubmed/33805822
http://dx.doi.org/10.3390/ma14061404
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author Yang, Yunfei
Wang, Changhao
Sun, Junhao
Li, Shilei
Liu, Wei
Wu, Hao
Wang, Jinshu
author_facet Yang, Yunfei
Wang, Changhao
Sun, Junhao
Li, Shilei
Liu, Wei
Wu, Hao
Wang, Jinshu
author_sort Yang, Yunfei
collection PubMed
description In this study, the structural, elastic, and thermodynamic properties of DO(19) and L1(2) structured Co(3)X (X = W, Mo or both W and Mo) and μ structured Co(7)X(6) 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(19)-Co(3)X, L1(2)-Co(3)X, and μ-Co(7)X(6) compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1(2)-Co(3)X exhibited higher strength and brittleness than DO(19)-Co(3)X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co(3)X and Co(7)X(6) compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO(19-)Co(3)X and L1(2)-Co(7)X(6), the phase transformation temperatures for DO(19-)Co(3)X to L1(2)-Co(7)X(6) were determined and obtained values were noted to match well with the experiment results.
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spelling pubmed-79986092021-03-28 First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds Yang, Yunfei Wang, Changhao Sun, Junhao Li, Shilei Liu, Wei Wu, Hao Wang, Jinshu Materials (Basel) Article In this study, the structural, elastic, and thermodynamic properties of DO(19) and L1(2) structured Co(3)X (X = W, Mo or both W and Mo) and μ structured Co(7)X(6) 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(19)-Co(3)X, L1(2)-Co(3)X, and μ-Co(7)X(6) compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1(2)-Co(3)X exhibited higher strength and brittleness than DO(19)-Co(3)X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co(3)X and Co(7)X(6) compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO(19-)Co(3)X and L1(2)-Co(7)X(6), the phase transformation temperatures for DO(19-)Co(3)X to L1(2)-Co(7)X(6) were determined and obtained values were noted to match well with the experiment results. MDPI 2021-03-13 /pmc/articles/PMC7998609/ /pubmed/33805822 http://dx.doi.org/10.3390/ma14061404 Text en © 2021 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
Yang, Yunfei
Wang, Changhao
Sun, Junhao
Li, Shilei
Liu, Wei
Wu, Hao
Wang, Jinshu
First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds
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 Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7998609/
https://www.ncbi.nlm.nih.gov/pubmed/33805822
http://dx.doi.org/10.3390/ma14061404
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