High-pressure Physical Properties Of MgLi Alloy By First-principles Study

This article bases on the calculations of density functional primary principle.then systematic research on Mg- Li crystal structure under different pressure.firstly, We predict the crystal structure by calculation, Then through the analysis of the electronic properties and crystal lattice dynamics behavior to research the physical properties of concret. The purpose is bases on computer simulation, then build a physical model to simulate the material physical properties which in the high pressure.,which can use to research the behavior of materials under high pressure, The research can solve specific issues of the system, which can make the understanding of the nature of the material deeply; to analysis of the change of the nature in pressure,then reveal the change of the physical nature, finally,to explain the new phenomenon with these changes. We get the following conclusion under the state which the atoms of 1:1 in Mg and Li(1) through the Calypso method to predict MgLi atomic ratio at 1:1 whose crystal structure under atmospheric pressure and high pressure, to determine the crystal structure under different pressure(2)To calculate phonon spectra of MgLi under different pressure, proving its dynamic stability when there is no imaginary frequency.(3) to study the electronic properties and behavior change with pressure of MgLi,to prove which is metal(4) We determine MgLi alloy superconducting transition temperature is 0.3 K in the atmospheric, with the pressure increase, temperature superconducting has no obvious increase, but to 350 GPa, superconducting temperature couled reach to2.8 K(5) Explained the superconducting transition temperature, mainly from low-frequency vibration Mg atoms.