We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms those near the interstitial where the semicore levels are broadened but not those further from the point defect. This enables us to combine g...

Citation Kabir, Mukul et al. " Effects of vacancy-solute clusters on diffusivity in metastable Fe-C alloys. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Diffusi...

Ge and B diffusion was studied in nano-crystalline Si, and Pd and Si self-diffusion was studied in nano-crystalline Pd2Si during and after Pd/Si reactive diffusion. These experiments showed that grain boundary (GB) diffusion kinetic is the same in microand nano-GBs, whereas triple junction (TJ) diffusion is several orders of magnitude faster than GB diffusion. In addition, GB segregation and GB...

We have studied the formation and migration of point defects within the magnesium sublattice in forsterite using a combination of empirical and quantum mechanical modelling methodologies. Empirical models based on a parameterised force field coupled to a high throughput grid computing infrastructure allow rapid evaluation of a very large number of possible defect configurations. An embedded clu...

2014 The analysis of creep transitories after a change in oxygen partial pressure, allowed us to determine chemical diffusion coefficients for CoO and Cu2O, singleand polycrystals. The rate of equilibration of point defect concentrations is similar for all defects. Grain boundaries do not seem to accelerate the process. Tome 21 ? 6 JUIN 1986 Revue Phys. Appl. 21 (1986) 343-348 JUIN 1986,

Fundamental thermodynamic concepts and an earlier elastic solid-state point defect model are employed to formulate an analytical second-order polynomial function describing the density scaling of the diffusion coefficient in viscous liquids. The scaling exponent is correlated, within the approximations made in the present approach, with the pressure derivative of the isothermal bulk modulus. Ou...

The cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [I, 2]. Point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. The method of representation matrices is extended to make it applicable to represent and enumerate ...