First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds

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<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> were investigated using the dens...

Full description

Bibliographic Details
Main Authors: Yunfei Yang, Changhao Wang, Junhao Sun, Shilei Li, Wei Liu, Hao Wu, Jinshu Wang
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Materials
Subjects:
first-principles calculations
cobalt
molybdenum
tungsten
alloys
mechanical property
Online Access:https://www.mdpi.com/1996-1944/14/6/1404
id doaj-e22db1ffd8bd40519183e1c9eb103f45
record_format Article
spelling doaj-e22db1ffd8bd40519183e1c9eb103f452021-03-14T00:03:53ZengMDPI AGMaterials1996-19442021-03-01141404140410.3390/ma14061404First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic CompoundsYunfei Yang0Changhao Wang1Junhao Sun2Shilei Li3Wei Liu4Hao Wu5Jinshu Wang6Key Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, ChinaIn this study, the structural, elastic, and thermodynamic properties of DO<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> 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<sub>19</sub>-Co<sub>3</sub>X, L1<sub>2</sub>-Co<sub>3</sub>X, and μ-Co<sub>7</sub>X<sub>6</sub> compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1<sub>2</sub>-Co<sub>3</sub>X exhibited higher strength and brittleness than DO<sub>19</sub>-Co<sub>3</sub>X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co<sub>3</sub>X and Co<sub>7</sub>X<sub>6</sub> compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO<sub>19-</sub>Co<sub>3</sub>X and L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub>, the phase transformation temperatures for DO<sub>19-</sub>Co<sub>3</sub>X to L1<sub>2</sub>-Co<sub>7</sub>X<sub>6 </sub>were determined and obtained values were noted to match well with the experiment results.https://www.mdpi.com/1996-1944/14/6/1404first-principles calculationscobaltmolybdenumtungstenalloysmechanical property
collection DOAJ
language English
format Article
sources DOAJ
author Yunfei Yang
Changhao Wang
Junhao Sun
Shilei Li
Wei Liu
Hao Wu
Jinshu Wang
spellingShingle Yunfei Yang
Changhao Wang
Junhao Sun
Shilei Li
Wei Liu
Hao Wu
Jinshu Wang
First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds
Materials
first-principles calculations
cobalt
molybdenum
tungsten
alloys
mechanical property
author_facet Yunfei Yang
Changhao Wang
Junhao Sun
Shilei Li
Wei Liu
Hao Wu
Jinshu Wang
author_sort Yunfei Yang
title 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_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_sort first-principles study of mechanical and thermodynamic properties of binary and ternary cox (x = w and mo) intermetallic compounds
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2021-03-01
description In this study, the structural, elastic, and thermodynamic properties of DO<sub>19</sub> and L1<sub>2</sub> structured Co<sub>3</sub>X (X = W, Mo or both W and Mo) and μ structured Co<sub>7</sub>X<sub>6</sub> 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<sub>19</sub>-Co<sub>3</sub>X, L1<sub>2</sub>-Co<sub>3</sub>X, and μ-Co<sub>7</sub>X<sub>6</sub> compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1<sub>2</sub>-Co<sub>3</sub>X exhibited higher strength and brittleness than DO<sub>19</sub>-Co<sub>3</sub>X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co<sub>3</sub>X and Co<sub>7</sub>X<sub>6</sub> compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO<sub>19-</sub>Co<sub>3</sub>X and L1<sub>2</sub>-Co<sub>7</sub>X<sub>6</sub>, the phase transformation temperatures for DO<sub>19-</sub>Co<sub>3</sub>X to L1<sub>2</sub>-Co<sub>7</sub>X<sub>6 </sub>were determined and obtained values were noted to match well with the experiment results.
topic first-principles calculations
cobalt
molybdenum
tungsten
alloys
mechanical property
url https://www.mdpi.com/1996-1944/14/6/1404
work_keys_str_mv AT yunfeiyang firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT changhaowang firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT junhaosun firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT shileili firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT weiliu firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT haowu firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
AT jinshuwang firstprinciplesstudyofmechanicalandthermodynamicpropertiesofbinaryandternarycoxxwandmointermetalliccompounds
_version_ 1724221734239862784

Similar Items