Si-doping effect on bonding nature and elasticity of AlMB14 with M=Li, Mg, and Na
Ryoji Sahara,Toetsu Shishido,Akiko Nomura,Kunio Kudo,Shigeru Okada,Vijay Kumar,Kazuo Nakajima,Yoshiyuki Kawazoe +7 more
- Vol. 176, Iss: 1, pp 012018
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TLDR
In this article, the effects of Si doping on the bonding nature and elastic properties of AlMB14 compounds having B12 icosahedral clusters with M = Li, Mg, and Na, by means of ab initio calculations.Abstract:
We study the effects of Si doping on the bonding nature and elastic properties of AlMB14 compounds having B12 icosahedral clusters with M = Li, Mg, and Na, by means of ab initio calculations. We find that Si substitution leads to a decrease in the cohesive energy as well as in the values of the bulk, shear, and Young's moduli.read more
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First-principles study of crystalline and amorphous AlMgB14-based materials
Volodymyr Ivashchenko,Patrice E. A. Turchi,Stan Veprek,V.I. Shevchenko,Jerzy Leszczynski,Leonid Gorb,Frances C. Hill +6 more
TL;DR: In this article, first principles of crystalline and amorphous boron and M1xM2yXzB14−z (M1, M2, Mg, Li, Na, Y; X, X, C, Si) phases were investigated in terms of formation energy and dynamical stability.
Journal ArticleDOI
Theoretical and experimental investigation of the excellent p-n control in yttrium aluminoborides.
TL;DR: First-principles calculations were carried out to elucidate the excellent control of p–n characteristics recently reported for yttrium aluminoborides YxAlyB14 with different occupancies of Al sites, indicating that variation in occupancy is possible.
Journal ArticleDOI
Chemical doping the XYB14 complex borides
Liwen F. Wan,Scott P. Beckman +1 more
TL;DR: In this article, the authors demonstrate the possibility of chemically doping the orthorhombic XYB14 crystal by controlling the metal atoms that occupy the X and Y sites, and show that the B atoms create a network of covalent bonds in the crystal and create states near the band gap and Fermi level.
Journal ArticleDOI
Atomic bonding in the AlLiB14
L.F. Wan,L.F. Wan,S.P. Beckman +2 more
TL;DR: In this paper, the underlying nature of atomic bonds in the orthorhombic AlLiB 14 crystal was studied using first-principles methods, and the correlation between the optimal mechanical strength and the electronic occupation of individual atomic orbitals was found.
References
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