Abstract
First principles calculations have been performed to investigate the elastic and electronic behaviors of Li3Bi as a function of pressure from 0 GPa to 100 GPa with a step 10 GPa. Our calculations indicate that the lattice parameters and volume of cubic Li3Bi decrease with the increasing pressure. Cubic Fm-3m structure of Li3Bi is more mechanically stable at pressures of up to 100 GPa. The calculated results of the bulk, shear, Young’s modulus, B/G ratio of Li3Bi as a function of pressure show that Li3Bi has higher bulk, shear modulus and better ductility at 0 GPa than 50 GPa. The analysis of electronic properties reveals that the covalent Bi-Li bonding plays an important role in hardness and incompressibility of Li3Bi.
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