Structural, electronic and magnetic properties of liquid, amorphous and quasicrystalline metals
β Scribed by J Hafner
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 738 KB
- Volume
- 178
- Category
- Article
- ISSN
- 0921-5093
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β¦ Synopsis
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.
π SIMILAR VOLUMES
YFeMn alloy exposed to high hydrogen pressure transforms into hydrides with hydrogen concentration higher than 5 H p.f.u. Rietveld's refinement of XRD data indicates the presence of two hydrides corresponding to YFeMnH 5.46 and YFeMnH 5.02 with the cubic structure of a parent intermetallics. YFeMnH