Phase stability, elasticity, hardness and electronic structures for binary MnBm (M = Ni, Cr, Mo, W, n = 23, 5, 3, 1, m = 6, 3, 2, 1) borides: a comprehensive study using first principles

Phase stability, elasticity, hardness and relevant electronic structures of M nB m (M = Ni, Cr, Mo, W, n = 23,5,3,1, m = 6,3,2,1) binary borides have been investigated by first-principles calculations. The linear relationships between the formation enthalpies and their boron content x are found in 4 kinds of MnBm. The formation enthalpies gradually decrease with the increase of B content. The calculated elastic constants indicate that the MnBm...