Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels
✍ Scribed by J. Vřešt’ál; A. Kroupa; M. Šob
- Book ID
- 116374675
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 515 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0927-0256
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The structural, electronic and dynamic properties of cesium chloride, ZrRu and ZrZn were studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The calculated lattice constant, bulk modulus and first-order pressure deriva
Ab initio MO calculations have been performed utilizing several different basis sets, viz. STO-3G, SV3-21G and TZV. The output from these calculations included the electronegativity of a set of vinyl monomers and their corresponding radicals formed by the addition of a hydrogen atom or a methyl radi