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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 ...
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 ...
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
(2016-06-14)
Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ...
Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
(2016-07-25)
Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ...