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• W2079121508 endingPage "045501" @default.
• W2079121508 startingPage "045501" @default.
• W2079121508 abstract "In this work the electronic structure and mechanical properties of the phases X(2)BC with X =Ti, V, Zr, Nb, Mo, Hf, Ta, W (Mo(2)BC-prototype) were studied using ab initio calculations. As the valence electron concentration (VEC) per atom is increased by substitution of the transition metal X, the six very strong bonds between the transition metal and the carbon shift to lower energies relative to the Fermi level, thereby increasing the bulk modulus to values of up to 350 GPa, which corresponds to 93% of the value reported for c-BN. Systems with higher VEC appear to be ductile as inferred from both the more positive Cauchy pressure and the larger value of the bulk to shear modulus ratio (B/G). The more ductile behavior is a result of the more delocalized interatomic interactions due to larger orbital overlap in smaller unit cells. The calculated phase stabilities show an increasing trend as the VEC is decreased. This rather unusual combination of high stiffness and moderate ductility renders X(2)BC compounds with X = Ta, Mo and W as promising candidates for protection of cutting and forming tools." @default.
• W2079121508 created "2016-06-24" @default.
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• W2079121508 date "2012-12-20" @default.
• W2079121508 modified "2023-10-06" @default.
• W2079121508 title "Systematic study on the electronic structure and mechanical properties of X₂BC (X = Mo, Ti, V, Zr, Nb, Hf, Ta and W)" @default.
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• W2079121508 doi "https://doi.org/10.1088/0953-8984/25/4/045501" @default.
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