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Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz’s free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702158/ https://www.ncbi.nlm.nih.gov/pubmed/31431656 http://dx.doi.org/10.1038/s41598-019-48490-w |