Ab initio Lattice Stability in Comparison with CALPHAD Lattice Stability
Yi Wang, Stefano Curtarolo, Chao Jiang, Raymundo Arróyave, Teng Wang, Gerbrand Ceder, L.-Q. Chen, Zi‐Kui Liu · 2024
A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc),