First principles investigation of barium chalcogenide ternary alloys
โ Scribed by S. Drablia; H. Meradji; S. Ghemid; G. Nouet; F. El Haj Hassan
- Book ID
- 116375378
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 357 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0927-0256
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๐ SIMILAR VOLUMES
First-principles calculations have been used to investigate the structural and electronic properties of boron ternary alloys (BN x P 1-x , BN x As 1-x and BP x As 1-x ) using full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We investigated the e
Using dense films of metal alloys offers a useful path towards fabricating membranes for hydrogen purification that simultaneously exhibit high H 2 fluxes and are chemically robust. Experimental identification of ternary alloys with these properties has been limited by the large resources needed to
First-principles calculations offer a useful complement to experiments by characterizing hydrogen permeance through dense metal membranes. We report calculations that combine quantum chemistry calculations and cluster expansion methods to describe the solubility, diffusivity, and permeation of inter