Structural and mechanical properties of alkali hydrides investigated by the first-principles calculations and principal component analysis |
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| Affiliation: | 1. Université HassanII de Casablanca, Faculté des Sciences Ben M’Sik, Département de Chimie, Laboratoire de Physico-Chimie des Matériaux Appliqués, Avenue Idriss El harti, B.P. 7955, Casablanca, Morocco;2. Sorbonne Universités, UPMC Univ Paris 06, CNRS, Collège de France, Laboratoire de Chimie de la Matière Condensée de Paris, 11 place Marcelin Berthelot, 75005, Paris, France;3. Institut de Recherche de Chimie Paris (IRCP), CNRS – Chimie Paris Tech – Paris Sciences et Lettres PSL UMR8247, 11 rue Pierre et Marie Curie, 75005, Paris, France;4. Sorbonne Universités, UPMC Univ Paris 06, France;1. Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa, Poland;2. College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, PR China;3. Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411, Estonia;4. Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland;5. Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa, Poland |
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| Abstract: | The structural and mechanical properties of alkali hydrides (LiH, NaH, KH, RbH, and CsH) were investigated via first-principles calculations which cover the optimized structural parameters. The density functional theory in combination with the generalized gradient approximation (GGA) were used in this study. From the present study, one could note that alkali hydrides are brittle materials and mechanically stable. It was found that stiffness and shear resistance are greater in LiH than in other hydrides. It is more brittle in nature, and comparatively harder than the other materials under study; it also presents a high degree of anisotropy. The results were then investigated and analyzed with principal component analysis (PCA), which is one of the most common techniques in multivariate analysis, was used to explore the correlations among material properties of alkali hydrides and to study their trends. The alkali hydrides obtained by the first-principles calculations were also compared with the alkaline-earth metal hydrides (BeH2, MgH2, CaH2, SrH2, and BaH2) and discussed in this work. |
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| Keywords: | Alkali hydrides First-principles calculations Structural properties Mechanical properties Principal component analysis (PCA) |
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