Hui Zhang

TL;DR: In this article, a first-principle calculation for energy vs. volume equations of state (EOSs) and single crystal elastic stiffness constants (cijs) has been performed for 76 pure elemental solids with face-centered-cubic (fcc), body-centered cubic(bcc), and hexagonal-close-packed (hcp) crystal structures, wherein the cijs are determined by an efficient strain-stress method, and the EOSs are fitted by a 4-parameter Birch-Murnaghan equation upon the

TL;DR: In this article, the elastic constants of 25 compounds in the Mg-X (X = As, Ba, Ca, Cd, Cu, Ga, Ge, La, Ni, P, Si, Sn, and Y) systems were predicted by first-principles calculations with the generalized gradient approximation and compared with the available experimental data.

TL;DR: In this paper, an energy database of binary magnesium compounds was developed from first-principles calculations and the calculated lattice parameters and enthalpies of formation of binary compounds in these systems were compared with both experimental data and thermodynamic databases.

TL;DR: The temperature-dependent c(ij)s predicted herein enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al(2)O(3), which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.

TL;DR: In this paper, the authors investigated the Cerium isostructural phase transition by explicitly incorporating finite temperature mixing of the non-magnetic and magnetic states, and showed that the critical behavior of the transition is controlled by the configurational mixing entropy between the magnetic and nonmagnetic states.