Simulations of decomposition kinetics of Fe-Cr solid solutions during thermal aging

The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change of sign of the mixing energy with the alloy composition. The interactions are fitted on ab initio mixing energies and on the experimental phase diagram, as well as on the migration barriers in iron and chromium rich phases. Simulated kinetics is compared with 3D atom probe and neutron scattering experiments.Comment: 6 pages, 5 figures, PTM 201

Nucleation of Al3Zr and Al3Sc in aluminum alloys: from kinetic Monte Carlo simulations to classical theory

Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and Al3Sc which for low supersaturations of the solid solution have the L12 structure. The aim of the present study is to model at an atomic scale this kinetics of precipitation and to build a mesoscopic model based on classical nucleation theory so as to extend the field of supersaturations and annealing times that can be simulated. We use some ab-initio calculations and experimental data to fit an Ising model describing thermodynamics of the Al-Zr and Al-Sc systems. Kinetic behavior is described by means of an atom-vacancy exchange mechanism. This allows us to simulate with a kinetic Monte Carlo algorithm kinetics of precipitation of Al3Zr and Al3Sc. These kinetics are then used to test the classical nucleation theory. In this purpose, we deduce from our atomic model an isotropic interface free energy which is consistent with the one deduced from experimental kinetics and a nucleation free energy. We test di erent mean-field approximations (Bragg-Williams approximation as well as Cluster Variation Method) for these parameters. The classical nucleation theory is coherent with the kinetic Monte Carlo simulations only when CVM is used: it manages to reproduce the cluster size distribution in the metastable solid solution and its evolution as well as the steady-state nucleation rate. We also find that the capillary approximation used in the classical nucleation theory works surprisingly well when compared to a direct calculation of the free energy of formation for small L12 clusters.Comment: submitted to Physical Review B (2004

Kinetics in one-dimensional lattice gas and Ising models from time-dependent density functional theory

Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the representation of non-equilibrium states by a local equilibrium distribution function, we focus on one-dimensional lattice models, where all equilibrium properties can be worked exactly from the known free energy as a functional of the density. This functional determines the thermodynamic driving forces away from equilibrium. In our studies of the interfacial kinetics of atomic hopping and spin relaxation, we find excellent agreement with simulations, suggesting that the method is useful also for treating more complex problems.Comment: 8 pages, 5 figures, submitted to Phys. Rev.

Statistical Derivation of Basic Equations of Diffusional Kinetics in Alloys with Application to the Description of Diffusion of Carbon in Austenite

Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the "quasi-equilibrium" kinetic equation which generalizes its earlier versions by taking into account possible "interaction renormalization" effects. For the interstitial alloys Me-X, we derive the explicit expression for the diffusivity D of an interstitial atom X which notably differs from those used in previous phenomenological treatments. This microscopic expression for D is applied to describe the diffusion of carbon in austenite basing on some simple models of carbon-carbon interaction. The results obtained enable us to make certain conclusions about the real form of these interactions, and about the scale of the "transition state entropy" for diffusion of carbon in austenite.Comment: 26 pages, 5 postscript figures, LaTe

Studies of concentration and temperature dependencies of precipitation kinetics in iron-copper alloys using kinetic monte carlo and stochastic statistical simulations

The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using the improved version of the earlier-suggested stochastic statistical method (SSM). The results obtained enable us to make a number of general conclusions about the dependencies of the decomposition kinetics in Fe-Cu alloys on x and T. We also show that the SSM describes the precipitation kinetics in a fair agreement with the KMCM, and employing the SSM in conjunction with the KMCM enables us to extend the KMC simulations to the longer evolution times. The results of simulations seem to agree with available experimental data for Fe-Cu alloys within statistical errors of simulations and the scatter of experimental results. Comparison of results of simulations to experiments for some multicomponent Fe-Cu-based alloys enables us to make certain conclusions about the influence of alloying elements in these alloys on the precipitation kinetics at different stages of evolution.Comment: 18 pages, 17 postscript figures, LaTe

The stabilizing role of itinerant ferromagnetism in inter-granular cohesion in iron

We present a simple, general energy functional for ferromagnetic materials based upon a local spin density extension to the Stoner theory of itinerant ferromagnetism. The functional reproduces well available ab initio results and experimental interfacial energies for grain boundaries in iron. The model shows that inter-granular cohesion along symmetric tilt boundaries in iron is dependent upon strong magnetic structure at the interface, illuminates the mechanisms underlying this structure, and provides a simple explanation for relaxation of the atomic structure at these boundaries.Comment: In review at Phys. Rev. Lett. Submitted 23 September 1997; revised 16 March 199

Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of bcc-Zr. In particular, we compute the isothermal elastic constants in the temperature range 1200K < T < 2000K by means of standard Monte Carlo simulation techniques. The agreement with experimental results is satisfactory, especially in the case of the stability of the lattice with respect to the shear associated with C'. However, the temperature decrease of the Cauchy pressure is not reproduced. The T=0K phonon frequencies of bcc-Zr are also computed. The potential predicts several instabilities of the bcc structure, and a crossing of the longitudinal and transverse modes in the (001) direction. This is in agreement with recent ab initio calculations in Sc, Ti, Hf, and La.Comment: 14 pages, 6 tables, 4 figures, revtex; the kinetic term of the isothermal elastic constants has been corrected (Eq. (4.1), Table VI and Figure 4