Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method
In order to study the strengthening effect of Mg–X (X = Zn, Ag) alloys, solid solution structures of Mg<sub>54</sub>, Mg<sub>53</sub>X<sub>1</sub> and Mg<sub>52</sub>X<sub>2</sub> (X = Zn, Ag) with atomic contents of 1.8 at.% and 3.7 at.% w...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/5/820 |
| _version_ | 1797600532392574976 |
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| author | Yan Gao Wenjiang Feng Chuang Wu Lu Feng Xiuyan Chen |
| author_facet | Yan Gao Wenjiang Feng Chuang Wu Lu Feng Xiuyan Chen |
| author_sort | Yan Gao |
| collection | DOAJ |
| description | In order to study the strengthening effect of Mg–X (X = Zn, Ag) alloys, solid solution structures of Mg<sub>54</sub>, Mg<sub>53</sub>X<sub>1</sub> and Mg<sub>52</sub>X<sub>2</sub> (X = Zn, Ag) with atomic contents of 1.8 at.% and 3.7 at.% were established, respectively. The structural stability, tensile properties and electronic properties were investigated by first-principles simulation. The calculated results of cohesive energies show that all solid solution structures were stable under different tensile strains, and Mg<sub>52</sub>Ag<sub>2</sub> had the best stability. The results of tensile tests show that Zn and Ag atoms promoted the Mg-based alloy’s yield strength and tensile strength. In addition, through comparative analyses, we have demonstrated that the tensile property of Mg-based alloys was also affected by solid solubility. Finally, the electronic density of states (DOS) and electron density difference of several solid solution structures were analyzed. |
| first_indexed | 2024-03-11T03:49:27Z |
| format | Article |
| id | doaj.art-2ae61161186e4ea08d49922de2aa8713 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T03:49:27Z |
| publishDate | 2023-05-01 |
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| record_format | Article |
| series | Crystals |
| spelling | doaj.art-2ae61161186e4ea08d49922de2aa87132023-11-18T01:00:30ZengMDPI AGCrystals2073-43522023-05-0113582010.3390/cryst13050820Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles MethodYan Gao0Wenjiang Feng1Chuang Wu2Lu Feng3Xiuyan Chen4Experimental Teaching Center, Shenyang Normal University, Shenyang 110034, ChinaCollege of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, ChinaExperimental Teaching Center, Shenyang Normal University, Shenyang 110034, ChinaCollege of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, ChinaCollege of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, ChinaIn order to study the strengthening effect of Mg–X (X = Zn, Ag) alloys, solid solution structures of Mg<sub>54</sub>, Mg<sub>53</sub>X<sub>1</sub> and Mg<sub>52</sub>X<sub>2</sub> (X = Zn, Ag) with atomic contents of 1.8 at.% and 3.7 at.% were established, respectively. The structural stability, tensile properties and electronic properties were investigated by first-principles simulation. The calculated results of cohesive energies show that all solid solution structures were stable under different tensile strains, and Mg<sub>52</sub>Ag<sub>2</sub> had the best stability. The results of tensile tests show that Zn and Ag atoms promoted the Mg-based alloy’s yield strength and tensile strength. In addition, through comparative analyses, we have demonstrated that the tensile property of Mg-based alloys was also affected by solid solubility. Finally, the electronic density of states (DOS) and electron density difference of several solid solution structures were analyzed.https://www.mdpi.com/2073-4352/13/5/820first-principles calculationsolid solubilitystabilitytensileelectronic |
| spellingShingle | Yan Gao Wenjiang Feng Chuang Wu Lu Feng Xiuyan Chen Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method Crystals first-principles calculation solid solubility stability tensile electronic |
| title | Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method |
| title_full | Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method |
| title_fullStr | Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method |
| title_full_unstemmed | Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method |
| title_short | Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method |
| title_sort | investigation on structural tensile properties and electronic of mg x x zn ag alloys by the first principles method |
| topic | first-principles calculation solid solubility stability tensile electronic |
| url | https://www.mdpi.com/2073-4352/13/5/820 |
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