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Emmerlich J, Thieme N, to Baben M, et al. Stability, elastic properties and fracture toughness of Al0.75X0.75B14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo) investigated using ab initio calculations. J Phys Condens Matter. 2013;25(33):335501doi: 10.1088/0953-8984/25/33/335501.
Emmerlich, J., Thieme, N., to Baben, M., Music, D., & Schneider, J. M. (2013). Stability, elastic properties and fracture toughness of Al0.75X0.75B14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo) investigated using ab initio calculations. Journal of physics. Condensed matter : an Institute of Physics journal, 25(33), 335501. https://doi.org/10.1088/0953-8984/25/33/335501
Emmerlich, Jens, et al. "Stability, elastic properties and fracture toughness of Al0.75X0.75B14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo) investigated using ab initio calculations." Journal of physics. Condensed matter : an Institute of Physics journal vol. 25,33 (2013): 335501. doi: https://doi.org/10.1088/0953-8984/25/33/335501
Emmerlich J, Thieme N, to Baben M, Music D, Schneider JM. Stability, elastic properties and fracture toughness of Al0.75X0.75B14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo) investigated using ab initio calculations. J Phys Condens Matter. 2013 Aug 21;25(33):335501. doi: 10.1088/0953-8984/25/33/335501. Epub 2013 Jul 23. PMID: 23877961.
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J Phys Condens Matter. 2013 Aug 21;25(33):335501. doi: 10.1088/0953-8984/25/33/335501. Epub 2013 Jul 23.

Stability, elastic properties and fracture toughness of Al0.75X0.75B14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo) investigated using ab initio calculations.

Journal of physics. Condensed matter : an Institute of Physics journal

Jens Emmerlich, Niklas Thieme, Moritz to Baben, Denis Music, Jochen M Schneider

Affiliations

  1. Materials Chemistry, RWTH Aachen University, Kopernikusstrasse 10, D-52074 Aachen, Germany.

PMID: 23877961 DOI: 10.1088/0953-8984/25/33/335501

Abstract

The effect of the transition metal valence electron concentration on the energy of formation, effective charge of B icosahedra, elastic properties, surface energy and fracture toughness was calculated using density functional theory for icosahedral transition metal borides of AlXB14 (X=Sc, Ti, V, Cr, Y, Zr, Nb, Mo). Consistent with previous work on AlYB14 (Kölpin et al 2009 J. Phys.: Condens. Matter 21 355006) it is shown that phase stability is generally dependent on the effective charge of the icosahedral transition metal borides. Also, ionization potential and electronegativity are identified as parameters affecting the effective charge of B icosahedra suitable for use in predicting the phase stability. Al0.75Y0.75B14, Al0.75Sc0.75B14 and Al0.75Zr0.75B14 have been identified as promising phases for application as protective coatings as they exhibit high phase stability and stiffness combined with a comparatively high fracture toughness.

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