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• W2022106181 abstract "Recently, the atomistic simulation of the properties of liquid, glassy, and quasicrystalline metals and alloys has made considerable progress on various levels. Ab-initio density-functional molecular dynamics techniques permit simulations based on the full set of quantum mechanical many-body forces. This allows materials where covalent contributions to the chemical bonding properties are important to be investigated, e.g. liquid transition metals, and the liquid-metal to amorphous semiconductor transition to be studied, e.g. in Si and Ge. Tight-binding techniques enable the calculation of interatomic pair- and many-body forces, and hence the molecular dynamics simulation of liquid and amorphous transition-metal and transition metal-metalloid alloys. Tight-binding techniques can also be used to study the electronic and magnetic structures of these materials, including non-collinear spin-structures. Pseudopotential perturbation theory allows the determination of effective pair forces in s , p-bonded materials. These have found new applications, e.g. in the investigation of quasicrystalline materials. Classical molecular dynamics techniques have now been developed to a point where systems with a size sufficient for the investigation of medium-range order effects can be treated. New results from all these areas are discussed." @default.
• W2022106181 created "2016-06-24" @default.
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• W2022106181 date "1994-04-01" @default.
• W2022106181 modified "2023-10-01" @default.
• W2022106181 title "Structural, electronic and magnetic properties of liquid, amorphous and quasicrystalline metals" @default.
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• W2022106181 doi "https://doi.org/10.1016/0921-5093(94)90509-6" @default.
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