Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study
The effects of uniaxial tensile strain in the <i>x</i> direction (<i>ε</i><sub>x</sub>) on the mechanical properties of the Al<sub>6</sub>MgNb compound were explored by carrying out first-principles calculations based on the density functional theory (...
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MDPI AG
2023-10-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/10/1458 |
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| author | Lihua Zhang Jijun Li Jing Zhang Yanjie Liu Lin Lin |
| author_facet | Lihua Zhang Jijun Li Jing Zhang Yanjie Liu Lin Lin |
| author_sort | Lihua Zhang |
| collection | DOAJ |
| description | The effects of uniaxial tensile strain in the <i>x</i> direction (<i>ε</i><sub>x</sub>) on the mechanical properties of the Al<sub>6</sub>MgNb compound were explored by carrying out first-principles calculations based on the density functional theory (DFT). The calculation results showed that the Al<sub>6</sub>MgNb compound was stable in mechanics at a uniaxial tensile strain range of 0–12%. The shear modulus <i>G</i>, bulk modulus <i>B</i> and Young’s modulus <i>E</i> of the Al<sub>6</sub>MgNb compound all decreased as the uniaxial tensile strain <i>ε</i><sub>x</sub> grew from 0 to 12%, exhibiting the negative sensitivities of elastic moduli to uniaxial tensile strain. The Poisson ratio <i>ν</i> of the Al<sub>6</sub>MgNb compound grew with the increase in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 7%, exhibiting the positive sensitivity of Poisson’s ratio to uniaxial tensile strain, but it decreased as the uniaxial tensile strain <i>ε</i><sub>x</sub> increased from 7% to 12%, exhibiting its negative sensitivity to the uniaxial tensile strain. The Al<sub>6</sub>MgNb compound possesses the optimal toughness under a uniaxial tensile strain <i>ε</i><sub>x</sub> of 7% because of the largest value of <i>ν</i>. The Vickers hardness <i>H</i><sub>V</sub> of the Al<sub>6</sub>MgNb compound decreased first and then remained stable with the growth in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 12%, exhibiting the significant negative sensitivity of the Vickers hardness to tensile uniaxial strain at a strain range of 0–7%. The ratio of the bulk modulus <i>B</i> to the elastic shear modulus <i>G</i> (i.e., <i>B/G</i>) increased first and then decreased with the growth in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 12%. The highest ductility is achieved for the Al<sub>6</sub>MgNb compound at a strain <i>ε</i><sub>x</sub> of 7% because of the largest value of <i>B/G</i>. The compression anisotropy percentage <i>A</i><sub>B</sub>, shear anisotropy percentage <i>A</i><sub>G</sub> and the universal anisotropy index <i>A</i><sub>U</sub> of the Al<sub>6</sub>MgNb compound all increased as the uniaxial tensile strain <i>ε</i><sub>x</sub> increased from 0 to 12%, exhibiting the positive sensitivity of elastic anisotropy to the uniaxial tensile strain. Our study suggested that the mechanical properties of the Al<sub>6</sub>MgNb compound can be influenced and regulated by applying proper uniaxial tensile strain. These findings can provide a favorable reference to the study on mechanical performance of Al-Mg-based materials by means of strain modulation. |
| first_indexed | 2024-03-10T21:19:42Z |
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| language | English |
| last_indexed | 2024-03-10T21:19:42Z |
| publishDate | 2023-10-01 |
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| series | Crystals |
| spelling | doaj.art-69db10220d0a4e30af3a03ecb9b23cab2023-11-19T16:09:31ZengMDPI AGCrystals2073-43522023-10-011310145810.3390/cryst13101458Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles StudyLihua Zhang0Jijun Li1Jing Zhang2Yanjie Liu3Lin Lin4School of Science, Shanghai Maritime University, Shanghai 201306, ChinaSchool of Mechanical and Energy Engineering, Shanghai Technical Institute of Electronics and Information, Shanghai 201411, ChinaSchool of Mechanical and Energy Engineering, Shanghai Technical Institute of Electronics and Information, Shanghai 201411, ChinaSchool of Mechanical and Energy Engineering, Shanghai Technical Institute of Electronics and Information, Shanghai 201411, ChinaCollege of Science, Inner Mongolia University of Technology, Hohhot 010051, ChinaThe effects of uniaxial tensile strain in the <i>x</i> direction (<i>ε</i><sub>x</sub>) on the mechanical properties of the Al<sub>6</sub>MgNb compound were explored by carrying out first-principles calculations based on the density functional theory (DFT). The calculation results showed that the Al<sub>6</sub>MgNb compound was stable in mechanics at a uniaxial tensile strain range of 0–12%. The shear modulus <i>G</i>, bulk modulus <i>B</i> and Young’s modulus <i>E</i> of the Al<sub>6</sub>MgNb compound all decreased as the uniaxial tensile strain <i>ε</i><sub>x</sub> grew from 0 to 12%, exhibiting the negative sensitivities of elastic moduli to uniaxial tensile strain. The Poisson ratio <i>ν</i> of the Al<sub>6</sub>MgNb compound grew with the increase in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 7%, exhibiting the positive sensitivity of Poisson’s ratio to uniaxial tensile strain, but it decreased as the uniaxial tensile strain <i>ε</i><sub>x</sub> increased from 7% to 12%, exhibiting its negative sensitivity to the uniaxial tensile strain. The Al<sub>6</sub>MgNb compound possesses the optimal toughness under a uniaxial tensile strain <i>ε</i><sub>x</sub> of 7% because of the largest value of <i>ν</i>. The Vickers hardness <i>H</i><sub>V</sub> of the Al<sub>6</sub>MgNb compound decreased first and then remained stable with the growth in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 12%, exhibiting the significant negative sensitivity of the Vickers hardness to tensile uniaxial strain at a strain range of 0–7%. The ratio of the bulk modulus <i>B</i> to the elastic shear modulus <i>G</i> (i.e., <i>B/G</i>) increased first and then decreased with the growth in uniaxial tensile strain <i>ε</i><sub>x</sub> from 0 to 12%. The highest ductility is achieved for the Al<sub>6</sub>MgNb compound at a strain <i>ε</i><sub>x</sub> of 7% because of the largest value of <i>B/G</i>. The compression anisotropy percentage <i>A</i><sub>B</sub>, shear anisotropy percentage <i>A</i><sub>G</sub> and the universal anisotropy index <i>A</i><sub>U</sub> of the Al<sub>6</sub>MgNb compound all increased as the uniaxial tensile strain <i>ε</i><sub>x</sub> increased from 0 to 12%, exhibiting the positive sensitivity of elastic anisotropy to the uniaxial tensile strain. Our study suggested that the mechanical properties of the Al<sub>6</sub>MgNb compound can be influenced and regulated by applying proper uniaxial tensile strain. These findings can provide a favorable reference to the study on mechanical performance of Al-Mg-based materials by means of strain modulation.https://www.mdpi.com/2073-4352/13/10/1458Al<sub>6</sub>MgNb compoundmechanical propertiesuniaxial tensile strainfirst-principles calculation |
| spellingShingle | Lihua Zhang Jijun Li Jing Zhang Yanjie Liu Lin Lin Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study Crystals Al<sub>6</sub>MgNb compound mechanical properties uniaxial tensile strain first-principles calculation |
| title | Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study |
| title_full | Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study |
| title_fullStr | Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study |
| title_full_unstemmed | Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study |
| title_short | Effects of Uniaxial Tensile Strain on Mechanical Properties of Al<sub>6</sub>MgNb: A First-Principles Study |
| title_sort | effects of uniaxial tensile strain on mechanical properties of al sub 6 sub mgnb a first principles study |
| topic | Al<sub>6</sub>MgNb compound mechanical properties uniaxial tensile strain first-principles calculation |
| url | https://www.mdpi.com/2073-4352/13/10/1458 |
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