TY - JOUR
T1 - Atomistic simulations of solid-state materials based on crystal-chemical potential concepts: applications for compounds, metals, alloys, and chemical reactions
AU - Eck, B.
AU - Kurtulus, Y.
AU - Offermans, W.K.
AU - Dronskowski, R.
PY - 2002
Y1 - 2002
N2 - 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.
AB - 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.
U2 - 10.1016/S0925-8388(02)00243-8
DO - 10.1016/S0925-8388(02)00243-8
M3 - Article
VL - 338
SP - 142
EP - 152
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
IS - 1-2
ER -