KineCluE: a Kinetic Cluster Expansion code to compute transport coefficients beyond the dilute limit

Abstract

This paper introduces the KineCluE code that implements the self-consistent mean-field theory for clusters of finite size. Transport coefficients are obtained as a sum over cluster contributions (in a cluster expansion formalism), each being individually computed with KineCluE. This method allows for the calculation of these coefficients beyond the infinitely dilute limit, and is an important step in bridging the gap between dilute and concentrated approaches. Inside a finite volume of space containing the components of a given cluster, all kinetic trajectories are accounted for in an exact manner. The code, written in Python, adapts to a wide variety of systems, with various crystallographic structures (possibly under strain), defects and solute amount and types, and various jump mechanisms, including collective ones. The code also features a set of useful tools, such as the sensitivity study routine that allows for the identification of the most important jump frequencies to get accurate transport coefficients with minimum computational cost.

arXiv commentCode is available upon request

References in corpus (11)

• Reversible Work Transiton State Theory: Application to Dissociative Adsorption of Hydrogen
• Event-based relaxation of continuous disordered systems
• Point defect modeling in materials: coupling ab initio and elasticity approaches
• Robust FCC solute diffusion predictions from ab-initio machine learning methods
• Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach
• Diffusivity and derivatives for interstitial solutes: Activation energy, volume, and elastodiffusion tensors
• A new migration mechanism for oversized solutes in cubic lattices: correlation effects
• Self-Learning Kinetic Monte Carlo Simulations of Al Diffusion in Mg
• Bulk diffusion in a kinetically constrained lattice gas
• Correlation factor for diffusion in cubic crystals with solute-vacancy interactions of arbitrary range
• Exact value of the correlation factor for the divacancy mechanism in FCC crystals: the end of a long quest

Cited by in corpus (10)

• Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
• Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel
• Multi-scale modeling of the effects of temperature, radiation flux and sink strength on point-defect and solute redistribution in dilute Fe-based alloys
• Atomic scale modeling of the thermodynamic and kinetic properties of dilute alloys driven by forced atomic relocations
• Phase-field modeling of radiation-induced composition redistribution: An application to additively manufactured austenitic Fe-Cr-Ni
• Smart energy models for atomistic simulations using a DFT-driven multifidelity approach
• Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms
• Convection-induced compositional patterning at grain boundaries in irradiated alloys
• Vacancy-mediated transport and segregation tendencies of solutes in FCC nickel under diffusional creep: A density functional theory study
• Quantifying the contributions to diffusion in complex materials