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Effects of Mo alloying on stability and diffusion of hydrogen in the Nb(16)H phase: a first-principles investigation
First-principles calculations and the method of climbing-image nudged elastic band were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior in the Nb(16)H phase. The Nb(12)Mo(4)H phase (26.5 at% Mo) was found to be the mo...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9065331/ https://www.ncbi.nlm.nih.gov/pubmed/35519415 http://dx.doi.org/10.1039/c9ra03401c |