Temperature-driven phase transition of Ti₂CN from first-principles calculations

Abstract

First-principles evolutionary simulations are used to predict the stable compound of Ti2CN. Body-centered tetragonal I41/amd-Ti2CN is found to be more energetically favorable than other Ti2CN compounds at 0 K. The...

Scanning Intrinsic Superconductivity and the Spin Hall Effect in Niobium Borides

“…The dynamical matrices were calculated based on the density functional perturbation theory (DFPT) . In the QHA calculations, structures with total 11 volumes were applied to the configuration at 0 K with the consideration of the compression and expansion, and each of these structures has been relaxed before calculating their dynamical matrices. , Although the QHA calculations completely ignore the anharmonic effects, it still turns out to be a good approximation below the melting point . Moreover, ab initio molecular dynamics (AIMD) calculations up to 112 atoms with an NPT ensemble at different temperatures from 300 to 4000 K were carried out and the mean square displacement (MSD) was calculated to measure their melting state.…”

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

“…[59][60][61][62] To check the dynamical stability, the phonon dispersion of all TiB 4 was measured by applying the phonon model. [63][64][65][66]…”

Location of Artinite (Mg2CO3(OH)2·3H2O) within the MgO–CO2–H2O system using ab initio thermodynamics

“…This problem has drawn intensive research 17 from both experiment and theory and across many fields of organic 18 and inorganic chemistry. [19][20][21][22][23][24][25] The stability of different phases is conceptually described by phase diagrams, which capture the relationships between equilibrium and metastable phases, the activities of component species, and external conditions including pressure, volume and temperature, in an elegant way that can be used to predict the nature and composition of a material. 26,27 Whereas the major species in the MgO-CO 2 -H 2 O phase diagram, such as Magnesia and Magnesite, are relatively well studied, minor phases have received comparatively less attention.…”