Prediction of the fundamental properties of novel Be-B-Ta-based ternary compounds from first-principles calculations
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DOI: 10.1103/physrevmaterials.3.084804
Abstract: Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal structure prediction calculations based… read more here.
Keywords: fundamental properties; first principles; properties novel; novel based ... See more keywords