Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, ...

Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using static density functional ...

Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...

First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.

We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...

{111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo ...

First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ...

Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients ...

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least ...