Abstract:

The crystal structure, mechanical, thermodynamic, and electronic properties of the B19 phase of superconducting alloy LiBe were investigated by means of firstprinciple method based on the density functional theory. The results show that the elastic constants of LiBe alloy meet the BonnHuang kun criterion up to 120 GPa, and thus its lattice is dynamics stable. With increasing pressure, LiBe alloy exhibits anisotropy to some degree, and axis c is more compressible than axis a. The Debye temperature of LiBe alloy increases with increasing pressure. The populations analysis shows that the electron mainly transfers from s electron of Li atom to p electron of Be atom in LiBe alloy under pressure.

Key words: superconducting alloy, thermal dynamics, high pressure