Experimental investigation and thermodynamic modeling of the Ga–Zr system

Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure

“…For the both XC potentials, the calculated lattice constants agree well with the available experimental data, their deviations are in the ranges of -1.4% ~ 5.1% and -3.8% ~ 2.6% for GGA-PBE and LDA-CAPZ potentials, respectively. For D0 22 -Ga 3 Zr, our calculated lattice parameters with GGA-PBE potential are very close to the results (a = 3.9875 Å, c = 8.7961 Å) in previous DFT calculation [7]. Besides that, our calculated formation energy ΔE f (D0 22 -Ga 3 Zr) is also accordance with the previous calculation [7].…”

“…For D0 22 -Ga 3 Zr, our calculated lattice parameters with GGA-PBE potential are very close to the results (a = 3.9875 Å, c = 8.7961 Å) in previous DFT calculation [7]. Besides that, our calculated formation energy ΔE f (D0 22 -Ga 3 Zr) is also accordance with the previous calculation [7]. Therefore, the calculation parameters adopted in our work are validated, and the calculations accuracy is adequate.…”

“…Furthermore, the phase equilibriums of Ga-Zr system were investigated by combining experimental investigation and thermodynamic modeling, the formation enthalpies phases of Ga-Zr intermetallics (including Ga 3 Zr, Ga 2 Zr, etc.) were computed via first-principles calculations, and the calculated phase diagram and thermodynamic properties agreed well with the available experimental data [7].…”

“…Note: a An approximate value of first-principle calculation with GGA-PBE potential under 0 GPa in Ref. [7].…”

“…Under ambient conditions, the compound Ga 3 Zr exhibit tetragonal structure (D0 22 , I4/mmm) [7,8], and the cubic structure (L1 2 ,…”