Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure
The exploration of new intermetallic compounds is of great significance for basic research and practical application. There is a huge electronegativity difference between Li and Pt, and the metals exhibit interesting and diverse properties; however, the structural behavior of Li–Pt intermetallics wi...
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Elsevier
2024-11-01
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| Series: | Journal of Materials Research and Technology |
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| author | Wenlin Xu Dengjie Yan Liguo Zhu Yifei Wang Lingxin Kong Bin Yang Baoqiang Xu |
| author_facet | Wenlin Xu Dengjie Yan Liguo Zhu Yifei Wang Lingxin Kong Bin Yang Baoqiang Xu |
| author_sort | Wenlin Xu |
| collection | DOAJ |
| description | The exploration of new intermetallic compounds is of great significance for basic research and practical application. There is a huge electronegativity difference between Li and Pt, and the metals exhibit interesting and diverse properties; however, the structural behavior of Li–Pt intermetallics with different ratios under high pressure has not been systematically studied. In this study, an intelligent structure search method based on a particle swarm optimization algorithm combined with first-principles calculations was used to extensively explore the stable structures and unique conditions governing charge transfer in Li–Pt intermetallic compounds under different pressures. In addition to reproducing the known LiPt (P 6‾ m2) and Li2Pt (P6/mmm), the simulation was consistent with the experimental results. New phases were also found by calculation: LiPt3(Cmmm), Li2Pt (P 3‾ m1), and Li4Pt (I4/m) at ambient pressure; Li3Pt (Fm 3‾ m), Li4Pt (R 3‾ m), and Li5Pt (P6/mmm) at 10 GPa; and Li5Pt (P 3‾ m1) at 20 GPa. Bader charge analysis and electron localization function (ELF) mapping showed that the transition metal (Pt) atoms exhibit unusual oxidation states both under ambient and high pressure, and more electrons were localized on Pt as the Li content increased. The highest negative valence state was approximately −4. Intermetallic compounds LiPt3 (Cmmm) and Li2Pt (P6/mmm) were prepared successfully by arc melting furnace. The reliability of structure prediction method and pseudo potential selection was verified. This work demonstrates that tuning the pressure and stoichiometry is an effective means of forming novel, stable intermetallic compounds. |
| format | Article |
| id | doaj-art-19ca1baa91a24683b200c2a11e66fd92 |
| institution | Kabale University |
| issn | 2238-7854 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-19ca1baa91a24683b200c2a11e66fd922024-12-26T08:54:16ZengElsevierJournal of Materials Research and Technology2238-78542024-11-013338183825Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressureWenlin Xu0Dengjie Yan1Liguo Zhu2Yifei Wang3Lingxin Kong4Bin Yang5Baoqiang Xu6State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, China; Kunming Engineering & Research Institute of Nonferrous Metallurgy Co., Ltd., Kunming, 650051, PR ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, China; Corresponding author. The National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, China.State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming, 650093, China; Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming, 650093, China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China; National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, ChinaThe exploration of new intermetallic compounds is of great significance for basic research and practical application. There is a huge electronegativity difference between Li and Pt, and the metals exhibit interesting and diverse properties; however, the structural behavior of Li–Pt intermetallics with different ratios under high pressure has not been systematically studied. In this study, an intelligent structure search method based on a particle swarm optimization algorithm combined with first-principles calculations was used to extensively explore the stable structures and unique conditions governing charge transfer in Li–Pt intermetallic compounds under different pressures. In addition to reproducing the known LiPt (P 6‾ m2) and Li2Pt (P6/mmm), the simulation was consistent with the experimental results. New phases were also found by calculation: LiPt3(Cmmm), Li2Pt (P 3‾ m1), and Li4Pt (I4/m) at ambient pressure; Li3Pt (Fm 3‾ m), Li4Pt (R 3‾ m), and Li5Pt (P6/mmm) at 10 GPa; and Li5Pt (P 3‾ m1) at 20 GPa. Bader charge analysis and electron localization function (ELF) mapping showed that the transition metal (Pt) atoms exhibit unusual oxidation states both under ambient and high pressure, and more electrons were localized on Pt as the Li content increased. The highest negative valence state was approximately −4. Intermetallic compounds LiPt3 (Cmmm) and Li2Pt (P6/mmm) were prepared successfully by arc melting furnace. The reliability of structure prediction method and pseudo potential selection was verified. This work demonstrates that tuning the pressure and stoichiometry is an effective means of forming novel, stable intermetallic compounds.http://www.sciencedirect.com/science/article/pii/S2238785424022713Structure predictionFirst-principles calculationsPhase transitionIntermetallicsCrystal structure |
| spellingShingle | Wenlin Xu Dengjie Yan Liguo Zhu Yifei Wang Lingxin Kong Bin Yang Baoqiang Xu Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure Journal of Materials Research and Technology Structure prediction First-principles calculations Phase transition Intermetallics Crystal structure |
| title | Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure |
| title_full | Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure |
| title_fullStr | Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure |
| title_full_unstemmed | Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure |
| title_short | Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure |
| title_sort | prediction of stable structure and unique charge transfer in li pt intermetallic compounds under pressure |
| topic | Structure prediction First-principles calculations Phase transition Intermetallics Crystal structure |
| url | http://www.sciencedirect.com/science/article/pii/S2238785424022713 |
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