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GeTe-PbTe PbS-PbTe PbSe-PbS PbTe-PbSe PbTe-SnTe SnTe-GeTe mixing and coherency strain energies
(2012-10-15)
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, ...
CaCO3-MgCO3 CdCO3–MgCO Subsolidus phase diagrams
(2013-04-03)
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 ...
Au Replication data tensile deformation gold nanowire
(2013-01-31)
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 ...
AlN–GaN; GaN–InN; AlN–InN
(2013-01-31)
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.
Ta Melting Point Calculation by Small-cell Coexistence Method
(2014-08-16)
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 ...
Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations
(2016-04-07)
{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 ...
TiO_X
(2014-09-29)
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) ...
Ti-X (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from first-principles calculations
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 ...
MoS2-MoTe2
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 ...