Parameters of microdiffusion in f.c.c.-Ni-Mo solid solutions

TL;DR

This study investigates the microdiffusion parameters in f.c.c.-Ni-Mo solid solutions by analyzing diffuse X-ray scattering, using simulations and models to understand atomic reorganization during relaxation from nonequilibrium to equilibrium states.

Contribution

It introduces a comprehensive approach combining experimental data, Monte Carlo simulations, and electronic structure calculations to quantify atomic migration in Ni-Mo alloys.

Findings

Determined relaxation times of diffuse X-ray scattering intensities.

Quantified atom jump Fourier components for different wave vectors.

Provided micro- and macroscopic atom migration parameters.

Abstract

The time evolution of diffuse X-ray scattering intensities conditioned by the short-range order (SRO) in Ni-Mo solid solutions is investigated. As shown, the transition from a quenched (nonequilibrium) state to the equilibrium one is accompanied by the complex time reorganization of various SRO types. Computer simulations of local atomic configurations in alloy with use of the Monte Carlo method, inhomogeneous-SRO model, and calculation of electron density of states (DOS) at the Fermi level give the opportunity of obtaining quantitative characteristics of atomic reconfigurations. The relaxation times of diffuse X-ray scattering intensities and Fourier components of atom jumps for different wave vectors k in reciprocal space are determined. Based on the microdiffusion model for f.c.c. solid solution, the micro- and macroscopic parameters of the atom migration of both components in Ni-Mo solid solutions are investigated.