Theoretical prediction of the structure and hardness of TiB<sub>4</sub> tetraborides from first-principles calculations

doi:10.1039/d3cp03091a

DOI: 10.1039/d3cp03091a ISSN:

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Yong Pan

Physical and Theoretical Chemistry
General Physics and Astronomy

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A novel orthorhombic (Cmcm) TiB₄ superhard material is found based on the first-principles calculations.

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Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

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Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations