Density functional theory study of Mg–Ho intermetallic phases
The present study explores the structural, phase stability, mechanical, and electrical properties of Mg–Ho intermetallic phases, namely Mg24Ho5, Mg2Ho, and MgHo. The investigation is conducted using the first-principles plane-wave pseudopotential method within the framework of density functional the...
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| Format: | Article |
| Language: | English |
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De Gruyter
2024-12-01
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| Series: | High Temperature Materials and Processes |
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| Online Access: | https://doi.org/10.1515/htmp-2024-0041 |
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| _version_ | 1841556501094727680 |
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| author | Yang Yuting He Mengqin Luo Yi Gu Yuhang Ding Yunfei |
| author_facet | Yang Yuting He Mengqin Luo Yi Gu Yuhang Ding Yunfei |
| author_sort | Yang Yuting |
| collection | DOAJ |
| description | The present study explores the structural, phase stability, mechanical, and electrical properties of Mg–Ho intermetallic phases, namely Mg24Ho5, Mg2Ho, and MgHo. The investigation is conducted using the first-principles plane-wave pseudopotential method within the framework of density functional theory, as implemented in the Vienna Ab initio Simulation Package. The primary objective of this research is to illuminate the phase stability and mechanical behavior of these compounds, which are of paramount importance for their potential applications in magnesium alloys. The study determines the formation enthalpy (ΔH) and elastic constants (C
ij) for each intermetallic phase and calculates the elastic moduli of the corresponding polycrystalline materials. The findings of this study reveal that the MgHo phase exhibits the highest absolute value of formation enthalpy (ΔH = −8.01 kJ·mol−1), indicating its superior stability among the three investigated intermetallic phases. As the concentration of Ho in Mg increases, the G/B ratio for the phases decreases from 1.02 to 0.60 (>0.57), suggesting that the intermetallic phases are stable, albeit brittle. The elastic anisotropy index (A
U), derived from the elastic constants (C
ij), follows an ascending order of Mg24Ho5, Mg2Ho, and MgHo, signifying that MgHo possesses the most favorable elastic anisotropy among the studied phases. |
| format | Article |
| id | doaj-art-6eeefad8a77e4c69a2f782e47da1e921 |
| institution | Kabale University |
| issn | 2191-0324 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | High Temperature Materials and Processes |
| spelling | doaj-art-6eeefad8a77e4c69a2f782e47da1e9212025-01-07T07:55:52ZengDe GruyterHigh Temperature Materials and Processes2191-03242024-12-01431pp. 53654410.1515/htmp-2024-0041Density functional theory study of Mg–Ho intermetallic phasesYang Yuting0He Mengqin1Luo Yi2Gu Yuhang3Ding Yunfei4School of Marine Engineering, Jiangsu Ocean University, Lianyungang222005, ChinaSchool of Marine Engineering, Jiangsu Ocean University, Lianyungang222005, ChinaSchool of Mechanical Engineering, Jiangsu Ocean University, Lianyungang222005, ChinaSchool of Mechanical Engineering, Jiangsu Ocean University, Lianyungang222005, ChinaSchool of Mechanical Engineering, Jiangsu Ocean University, Lianyungang222005, ChinaThe present study explores the structural, phase stability, mechanical, and electrical properties of Mg–Ho intermetallic phases, namely Mg24Ho5, Mg2Ho, and MgHo. The investigation is conducted using the first-principles plane-wave pseudopotential method within the framework of density functional theory, as implemented in the Vienna Ab initio Simulation Package. The primary objective of this research is to illuminate the phase stability and mechanical behavior of these compounds, which are of paramount importance for their potential applications in magnesium alloys. The study determines the formation enthalpy (ΔH) and elastic constants (C ij) for each intermetallic phase and calculates the elastic moduli of the corresponding polycrystalline materials. The findings of this study reveal that the MgHo phase exhibits the highest absolute value of formation enthalpy (ΔH = −8.01 kJ·mol−1), indicating its superior stability among the three investigated intermetallic phases. As the concentration of Ho in Mg increases, the G/B ratio for the phases decreases from 1.02 to 0.60 (>0.57), suggesting that the intermetallic phases are stable, albeit brittle. The elastic anisotropy index (A U), derived from the elastic constants (C ij), follows an ascending order of Mg24Ho5, Mg2Ho, and MgHo, signifying that MgHo possesses the most favorable elastic anisotropy among the studied phases.https://doi.org/10.1515/htmp-2024-0041mg alloysmg–ho intermetallic phasesdensity functional theoryfirst-principle |
| spellingShingle | Yang Yuting He Mengqin Luo Yi Gu Yuhang Ding Yunfei Density functional theory study of Mg–Ho intermetallic phases High Temperature Materials and Processes mg alloys mg–ho intermetallic phases density functional theory first-principle |
| title | Density functional theory study of Mg–Ho intermetallic phases |
| title_full | Density functional theory study of Mg–Ho intermetallic phases |
| title_fullStr | Density functional theory study of Mg–Ho intermetallic phases |
| title_full_unstemmed | Density functional theory study of Mg–Ho intermetallic phases |
| title_short | Density functional theory study of Mg–Ho intermetallic phases |
| title_sort | density functional theory study of mg ho intermetallic phases |
| topic | mg alloys mg–ho intermetallic phases density functional theory first-principle |
| url | https://doi.org/10.1515/htmp-2024-0041 |
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