Atomistic simulations of solid-state materials based on crystal-chemical potential concepts: applications for compounds, metals, alloys, and chemical reactions

B. Eck, Y. Kurtulus, W.K. Offermans, R. Dronskowski

Research output: Contribution to journalArticleAcademicpeer-review

13 Citations (Scopus)

Abstract

Based upon a partitioning and potential concept for the chemical bonding in solids, we illustrate a number of crystal–chemical simulations for various kinds of structures and bonding types on the picosecond time scale using the aixCCAD computer program. These include ionic/covalent materials (NaCl, ZnO, AlN), ternary oxides (LiAlO2 and its crystallographic phases), main-group (Ga, Al) as well as transition (3d, 4d, 5d) metals, various intermetallics (b.c.c.- and f.c.c.-like), as well as complex Fe/AlN nano composites. The simulations give access to detailed energetics, ionic mobilities, crystallographic structures, bulk moduli, and questions of chemical reactivity.
Original languageEnglish
Pages (from-to)142-152
Number of pages11
JournalJournal of Alloys and Compounds
Volume338
Issue number1-2
DOIs
Publication statusPublished - 2002

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