2、ZrBe5、ZrBe13和Zr2Be17的結(jié)構(gòu)、電子、力學和熱力學性能進行了第一性原理計算。優(yōu)化后的0 K點陣參數(shù)與已有的實驗結(jié)果基本一致，證明了計算的可靠性。通過計算得到的形成焓和結(jié)合能表明，所有的金屬間化合物都能在0 K自發(fā)形成，其中ZrBe5的合金化能力最強，ZrBe2的結(jié)構(gòu)穩(wěn)定性最好。隨后，電子態(tài)密度（DOS）也被用于了解金屬間化合物的穩(wěn)定性。采用應力-應變法計算了這些金屬間化合物的獨立彈性常數(shù)。在此基礎上，利用Voigt-Reuss-Hill近似推導出了多晶材料的體模量B、剪切模量G、楊氏模量E、泊松比ν和各向異性A等力學參數(shù)。此外，利用Pugh準則、泊松比和柯西壓力對金屬間化合物的延性行為進行了分析。在熱力學性能方面，除了利用準調(diào)和近似（QHA）計算晶格振動能量、體模、熱膨脹系數(shù)和比熱隨溫度變化外，所有的聲子色散曲線都說明了這些金屬間化合物的動態(tài)穩(wěn)定性。;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)."/>