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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 ...
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(2014-09-26)
Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ...
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) ...
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(2014-12-08)
The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ...
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
(2016-04-20)
Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
Al-Li-Zn Thermodynamic description
(2013-03-29)
The Al–Li–Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al2Li3 and Al4Li9 in the Al–Li ...