Simulation of the Diffusion Features of Point Defects in bcc Metals

Andrey S. Chirkov; Andrei V. Nazarov

doi:10.4028/www.scientific.net/DDF.249.41

Paper Titles

Einstein's Theory of Brownian Motion
p.7

Sum-Rule Relations among Phenomenological Coefficients: Application to Segregation and Chemical Diffusion in Multicomponent Alloys and Mixed Ceramic Oxides
p.17

Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods
p.27

Ad- and Desorption of Oxygen at Metal-Oxide Interfaces: Numerical Approach for Non-Homogeneous Oxide Distribution
p.35

Simulation of the Diffusion Features of Point Defects in bcc Metals
p.41

Atomistic Simulation of Pipe Diffusion in AlCu Alloys
p.47

Calculation of Atom Configuration and Characteristic of Vacancy in bcc Lattice of α-Fe
p.55

Some Thoughts and/or Questions about Activation Energy and Pre-Exponential Factor
p.61

Kirkendall Effect: Dramatic History of Discovery and Developments
p.73

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Simulation of the Diffusion Features of Point Defects in bcc Metals

Abstract:

This work is devoted to simulation of the diffusion features of point defects in bcc metals. The properties of point defects have been investigated with the usage of many-body interatomic potentials. This approach, based on the density-functional theory, permitted us to derive more adequate diffusion features of solids. This investigation is carried out within the framework of the Finnis-Sinclair formalism, developed for an assembly of N atoms and represents the secondmoment approximation of the tight-binding theory. We used a new model, based on the molecular static method for simulating the atomic structure near the defect and vacancy migration in pure metals. This approach gives the opportunity to simulate the formation and the migration volumes of the point defects, taking into consideration the influence of pressure on structure and consequently on energy. The diffusion characteristics of bcc α-Fe and anomalous β-Zr have been investigated.