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From electrons to materials
Author(s) -
Hammerschmidt Thomas,
Madsen Georg K. H.,
Rogal Jutta,
Drautz Ralf
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147121
Subject(s) - statistical physics , kinetic monte carlo , granularity , electronic structure , density functional theory , materials science , electron , monte carlo method , diffusion , physics , chemical physics , chemistry , computational chemistry , computer science , condensed matter physics , thermodynamics , mathematics , quantum mechanics , statistics , operating system
In this article, we discuss how microstructural length and time scales may be reached in atomistic simulations. We bridge from electronic properties to properties of materials by employing a systematic coarse graining of the electronic structure to effective interatomic interactions. In combination with extended time scale simulations the elementary processes of microstructural evolution may then be described. We present our approach to the derivation of tight‐binding models from density functional theory, the characterization of the interatomic interaction using bond‐order potentials and extended time scale simulations based on adaptive kinetic Monte Carlo. Applications to structural stability in iron, internal interfaces in tungsten and hydrogen diffusion in iron are discussed briefly and relate our approach to Manfred Fähnle's work.