We report elastic constant calculation and a "theoretical" tensile experiment on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably with a variety of measured data. Theoretical tensile experiments are performed on the orthorhombic cell of HAP fo
Ab initio analysis of theoretical isotropic strength and elasticity of nickel aluminide compounds
✍ Scribed by M. Černý; J. Pokluda; P. Šandera
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 56 KB
- Volume
- 387-389
- Category
- Article
- ISSN
- 0921-5093
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The structural, elastic and electronic properties of intermetallic SnAMn 3 compounds with the cubic antiperovskite structure have been investigated, by employing ab initio calculations. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We de
## Abstract __Ab initio__ CI calculations using pseudopotentials to describe germanium inner electrons are carried out on the low‐lying excited singlet states (__T__~2~) of GeH~4~. A theoretical analysis of these states in terms of Mulliken population of Rydberg orbitals for each state and oscillat
A new compound, 3-hydroxy-l,l'-dimethyl-3-oxido-[2,2'-bipyridinedium]hydroxide hydrate (1,1'-dimethyl-3,3'-dioxido-[2,2'-bipyridinedium] -DDB), was synthesized as a model of the transient product of the excited state intramolecular proton transfer (ESIPT) reaction (excited phototautomer) of bipyridy