Papers by Author: D.K. Chaturvedi

Abstract: The six-jump-cycle (6JC) diffusion mechanism is used to analyze the behavior of vacancy-wind factors and collective correlation factors in partially ordered B2 intermetallic compounds at stoichiometric and near- stoichiometric compositions. Expressions for the vacancywind factors are obtained in the framework of the four-frequency model where the two sublattices exist a priori. The phenomenological coefficients on the two sublattices that remain hitherto independent in 6JC mechanism are connected through a microscopic detailed balance condition. The present results for collective correlation factors when compared with our earlier calculation based on taking the harmonic mean of the sublattice correlation factors show much better agreement with Monte Carlo simulation results. The collective correlation factors and tracer correlation factors are used to calculate the vacancy-wind factors. Our results for vacancy-wind factors agree qualitatively with the simulation data when the frequency ratio ( α ) of structural and antistructural atoms jumps decreases up to the order of unity.

Abstract: The six-jump-cycle (6JC) mechanism is used to derive expressions for collective correlation factors in a nonstoichiometric binary intermetallic compound AB. The 6JC is used as a fundamental unit for the cycle involving a perfectly ordered configuration and a two-jumpcycle (2JC) as a fundamental unit for the cycle involving existing antistructural atoms. The jump frequency for the 6JC is calculated in terms of a four-frequency-model using the mean first passage concept of Arita et al., while the jump frequency for the 2JC is taken to be the harmonic mean of the individual jump frequencies. The expressions for phenomenological transport coefficients are obtained through the linear response approximation using the kinetic equation approach. The results for collective correlation factors are compared with Monte Carlo simulation and are found to be in reasonably good agreement when the ratio of jump frequencies of regular site and antistructural atoms is of the order of 10-1.

Abstract: Tracer di f fusion by way of vacancies is invest igated in B2 intermetal l ics AB by means of a kinet ic equat ion approach. The model used is one wi th four inter sub-lat t ice frequencies where each sub-lat t ice is t reated as a random al loy. Coupl ing is achieved between the two types of cycles, i .e. , wi th the vacancy start ing on one sub- lat t ice and finishing on ei ther sub-lat t ice and wi th a vacancy start ing on the other sub-lat t ice and finishing on ei ther sub-lat t ice. An expression for the t racer cor relat ion factor is derived in terms of atom vacancy exchange frequencies and atomic concentrat ions. Resul ts from this expression are compared wi th Monte Car lo calculat ions and also resul ts f rom a previous Manning-type random al loy approach to the problem.

Abstract: Tracer diffusion in non-stoichiometric B2 intermetallic compounds having antistructural disorder is investigated using the six-jump-cycle (6JC) as a fundamental diffusion unit. For non-stoichiometric compositions, the antistructural atoms are assumed to be isolated and located at one of the six [110]-type and [100]-type sites (as only these sites are involved in the 6JC or 2JC). The jump frequencies for the 6JC involving a perfectly ordered configuration are calculated in terms of a four-frequency-model, using the meanfirst- passage concept of Arita et al. The jump frequency of an antistructural atom at [110] or [100]-type sites is taken to be the harmonic mean of frequencies of two successive nearestneighbour jumps of the same kind of atoms. The expressions for the tracer diffusion coefficients are derived for both atomic components at deviations from stoichiometry, assuming that the 6JC mechanism is valid. The results are compared with Monte Carlo simulations based on single vacancy jumps and found to be in fair agreement for compositions close to stoichiometry.

Abstract: In this paper Manning random alloy model has been extended to the binary nonstoichiometric intermetallic compound of the B2 structure. Two sub-lattices, that are dynamically independent in six-jump cycle (6JC) mechanism, are coupled together by taking into consideration the vacancy motion as a sequence of nearest neighbour jumps in random directions. The linear response expressions for the phenomenological transport coefficients are evaluated making use of the kinetic equation approach. The expressions for collective correlation factors are derived in terms of the equilibrium partial atomic concentrations and jump frequencies. Results are compared with Monte Carlo simulation results using the four-frequency model.