Events2Join
First‐principles lattice dynamics calculations of the phase boundary ...

First‐principles lattice dynamics calculations of the phase boundary ...

First‐principles lattice dynamics calculations of the phase boundary ...

First-principles lattice dynamics calculations of the phase boundary between β-Si3N4 and γ-Si3N4 at elevated temperatures and pressures.

First‐principles lattice dynamics calculations of the phase boundary ...

The difference in the free enthalpy-like functions between the two phases, hence the value of ΔG, is represented by the intensity of the gray ...

First-principles lattice dynamics calculations of the phase boundary ...

The phase boundary between beta-Si(3)N(4) and gamma-Si(3)N(4) is investigated at high pressure and high temperature using first-principles lattice dynamics ...

First-principles calculations of lattice dynamics and thermal ... - Nature

It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are ...

First-principles lattice dynamics calculations of the phase boundary ...

First-principles lattice dynamics calculations of the phase boundary between beta-Si(3)N(4) and gamma-Si(3)N(4) at elevated temperatures and pressures. Togo ...

First-principles lattice dynamics calculations of the phase boundary ...

First-principles lattice dynamics calculations of the phase boundary between beta-Si3N4 and gamma-Si3N4 at elevated temperatures and pressures.

First principles calculation on structural and lattice dynamic of SnTiO ...

The geometry optimization, density of state (DOS) and lattice dynamic (born effective charges (BEC) and phonon dispersion) of SnTiO3 (STO) and SnZrO3 (SZO) ...

First-Principles Calculation of the Cu-Li Phase Diagram

We present first-principles ... of freedom considered above, lattice dynamics calculations [33,34] were used to determine the ... the existence of ordered phases ...

First-principles study of the high pressure phase transition and ...

We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA+U ...

First principles lattice dynamics and thermodynamic properties of ...

The calculated lattice constants and predicted relative phase stabilities (α>κ>θ>γ) at 0 K and 0 GPa are consistent with experimental values and ...

First-Principles Study of Lattice Dynamics, Structural Phase ...

Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO 3 ) are investigated by using ...

Phase stability of Fe from first principles: Atomistic spin dynamics ...

The calculation of free energies in Fe was reported in Ref. [18], where spin-lattice dynamics was employed for the sampling of the phase space.

First-principles calculations of lattice dynamics and thermodynamic ...

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its ...

First-principles calculations of lattice dynamics and thermal ...

It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical ...

First-principles calculations of phase equilibria and transformation ...

The main emphasis of the present report is placed on the extension of the first-principles calculation to transition dynamics calculations. This ...

Ab initio calculation of the lattice dynamics and phase diagram of ...

first-principles force-constant method. The calculated eigenfrequencies and phonon Grüneisen parameters are in good agreement with experimental findings ...

First-Principles Calculation of L1 0 -Disorder Phase Boundary in Fe ...

L10-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster Variation ...

First-principles study of lattice dynamics, structural phase ..|INIS

[en] Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO_3) are investigated by using first-principles ...

The lattice dynamics of α- and γ-Ce: a first-principles approach

As a result, the phonon entropy change across the α–γ phase boundary is not negligible. To obtain a full understanding of the driving force of ...

First-principles soft-mode lattice dynamics of ${\rm PbZr}

region near the morphotropic phase boundary (MPB). ... This boundary exhibits complex lattice dynamics ... phase calculation) that the incipient ...