Role of Al Vacancies in Thermodynamic Stability and Elastic Properties of AlB2${\rm AlB}_{2}$‐type (Ta,Al)B2${\rm B}_{2}$: A First‐Principles Study
Annop Ektarawong,
Chayanon Atthapak,
Björn Alling
Abstract:Abstract‐type is one of the transition‐metal diborides, a class of refractory ceramics, that has increasingly received attention due particularly to their potential for hard‐coating applications. In this work, the first‐principles calculations are performed, in combination with the cluster‐expansion method, to investigate the effect of mixing with on the thermodynamic stability, structural parameters, electronic density of states, and mechanical behavior of the resulting (Ta,Al) solid solutions. It is found… Show more
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