First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds
In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu<sub>3</sub>, AuCu, and Au<sub>3</sub>Cu. We also verified the di...
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MDPI AG
2022-06-01
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| Online Access: | https://www.mdpi.com/2075-4701/12/6/959 |
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| author | Jian Wang Hongbo Qin Junfu Chen Daoguo Yang Guoqi Zhang |
| author_facet | Jian Wang Hongbo Qin Junfu Chen Daoguo Yang Guoqi Zhang |
| author_sort | Jian Wang |
| collection | DOAJ |
| description | In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu<sub>3</sub>, AuCu, and Au<sub>3</sub>Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the compounds. The calculated lattice parameters agreed with the experimental data, and the single-crystal elastic constants, elastic modulus <i>E</i>, shear modulus <i>G</i>, bulk modulus <i>B</i>, and Poisson’s ratio <i>ν</i> were calculated. For the Young’s and shear moduli, AuCu<sub>3</sub> showed the highest anisotropy, followed by AuCu and Au<sub>3</sub>Cu. The Poisson’s ratios of AuCu<sub>3</sub> and Au<sub>3</sub>Cu crystals were isotropic on (100) and (111) crystal planes and anisotropic on the (110) crystal plane. However, the Poisson’s ratio of the AuCu crystal was anisotropic on (100) and (111) crystal planes and isotropic on the (110) crystal plane. |
| first_indexed | 2024-03-09T23:02:49Z |
| format | Article |
| id | doaj.art-3af66b75bebc445d83811769ba134842 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-09T23:02:49Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-3af66b75bebc445d83811769ba1348422023-11-23T17:57:57ZengMDPI AGMetals2075-47012022-06-0112695910.3390/met12060959First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic CompoundsJian Wang0Hongbo Qin1Junfu Chen2Daoguo Yang3Guoqi Zhang4Engineering Research Center of Electronic Information Materials and Devices, Ministry of Education, Guilin University of Electronic Technology, Guilin 541004, ChinaEngineering Research Center of Electronic Information Materials and Devices, Ministry of Education, Guilin University of Electronic Technology, Guilin 541004, ChinaGuangdong Provincial Key Laboratory of Advanced Welding Technology, China-Ukraine Institute of Welding, Guangdong Academy of Sciences, Guangzhou 510650, ChinaEngineering Research Center of Electronic Information Materials and Devices, Ministry of Education, Guilin University of Electronic Technology, Guilin 541004, ChinaEEMCS Faculty, Delft University of Technology, 2628 Delft, The NetherlandsIn this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu<sub>3</sub>, AuCu, and Au<sub>3</sub>Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the compounds. The calculated lattice parameters agreed with the experimental data, and the single-crystal elastic constants, elastic modulus <i>E</i>, shear modulus <i>G</i>, bulk modulus <i>B</i>, and Poisson’s ratio <i>ν</i> were calculated. For the Young’s and shear moduli, AuCu<sub>3</sub> showed the highest anisotropy, followed by AuCu and Au<sub>3</sub>Cu. The Poisson’s ratios of AuCu<sub>3</sub> and Au<sub>3</sub>Cu crystals were isotropic on (100) and (111) crystal planes and anisotropic on the (110) crystal plane. However, the Poisson’s ratio of the AuCu crystal was anisotropic on (100) and (111) crystal planes and isotropic on the (110) crystal plane.https://www.mdpi.com/2075-4701/12/6/959first-principlesAu–Cu intermetallic compoundsmechanical propertiesanisotropy |
| spellingShingle | Jian Wang Hongbo Qin Junfu Chen Daoguo Yang Guoqi Zhang First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds Metals first-principles Au–Cu intermetallic compounds mechanical properties anisotropy |
| title | First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds |
| title_full | First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds |
| title_fullStr | First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds |
| title_full_unstemmed | First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds |
| title_short | First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds |
| title_sort | first principles study on the elastic mechanical properties and anisotropies of gold copper intermetallic compounds |
| topic | first-principles Au–Cu intermetallic compounds mechanical properties anisotropy |
| url | https://www.mdpi.com/2075-4701/12/6/959 |
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