Abstract:The first-principles theory calculation was used to investigate the structural, electronic, mechanical, and thermodynamic properties of intermetallics ZrBe2, ZrBe5, ZrBe13, and Zr2Be17 in Zr-Be binary alloy system, based on the density functional theory with generalized gradient approximation (GGA) approach. Results show that the optimized lattice parameters at 0 K are in agreement with the available experimental results, indicating the calculation reliability. The calculated formation enthalpy and cohesive energy indicate that all the intermetallics are formed spontaneously at 0 K, among which ZrBe5 has the strongest alloying ability and ZrBe2 has the best structural stability. Subsequently, the electronic density of states (DOS) was also used to investigate the intermetallic stability. The stress-strain method was adopted to calculate the independent elastic constants of the intermetallic. Based on that, the mechanical parameters of polycrystal, such as bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν, and anisotropy value A can be deduced by Voigt-Reuss-Hill approximation. In addition, according to Pugh's criterion, Poisson's ratio, and Cauchy pressure, the ductile behavior of intermetallic was analyzed. As for the thermodynamic properties, all the phonon dispersion curves illustrate the dynamic stability of the intermetallic, and the lattice vibration energy, bulk modulus, thermal expansion coefficient, and specific heat varying with temperature change were calculated by the quasi-harmonic approximation (QHA).