Estimating the Stability of the Structure of MAX Phases of Ti3AlC2 – хBх Composition on the Basis of Quantum-Chemical Calculations

Quantum-chemical calculations (QCCs) are performed using the VASP program to determine the possibility of obtaining a MAX phase of Ti 3 AlC 2   – х В х (0.5 ≤ х ≤ 2) composition. It is shown that the isomorphic substitution of C atoms for B atoms destabilizes the system but does not destroy it. Theo...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2019-07, Vol.93 (7), p.1277-1280
Hauptverfasser:	Konovalikhin, S. V., Mingazov, A. I., Guda, S. A., Kovalev, D. Yu
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Composition Mathematical analysis Organic chemistry Physical Chemistry Quantum chemistry Structural stability Structure of Matter and Quantum Chemistry Substitutes
Online-Zugang:	Volltext
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