Mg 2 NiH 4 , with fast sorption kinetics, is considered to be a promising hydrogen storage material. However, its hydrogen desorption enthalpy is too high for practical applications. In this paper, first-principles calculations based on density functional theory (DFT) were performed to systematicall
First-principles study on the structural, phonon, and thermodynamic properties of the ternary carbides in Ti-Al-C system
β Scribed by Chen, Yang ;Chu, Maoyou ;Wang, Lijun ;Bao, Xinhua ;Lin, Yang ;Shen, Jianyun
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 611 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0031-8965
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
First-principles density functional calculations are used to study the nucleation and stability of L1 2 -ordered precipitates in Al-Sc-Li alloys. For dilute Al alloys, there are three possible ordered L1 2 precipitates: Al 3 Sc, Al 3 Li and an Al 3 Sc/Al 3 Li core/shell structure. To calculate the n
Aluminium composites have a great potential because of their high strength-to-weight ratio. Carbides will in the future be powerful reinforcements. To be able to manufacture these it is of importance to know the thermodynamic properties and the kinetic limitations. The objective of this investigatio
The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell meth
A first-principles method is employed to investigate the segregation behaviors of hydrogen and boron in Ni-based and Ni 3 Al-based alloys using two models. Chemical binding energy analysis shows that both boron and hydrogen are able to segregate to the interstices in the Ni phase, Ni 3 Al phase and