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- W2956039495 abstract "We systematically carried out first-principles simulations to study H diffusion and permeation in molybdenum (Mo) and found that their activation energies are the temperature dependence and exhibit the compensation effect. The H migration is primarily via two nearest neighbor tetrahedral sites and its migrating energy raises notably with increasing temperature, which is caused by vibration free energy alteration with the temperature. The H permeation activation energy is also dependent strongly on the temperature since it is the sum of solution energy and migrating energy of H. Our predicted H diffusivity/permeability with the temperature is in quantitative agreement with the experimental result in Mo. The impurity capturing effect can cause the alteration of H diffusivity/permeability with the temperature. Despite the diffusion/permeation activation energy and pre-factor depending strongly on the temperature, the diffusivity/permeability still follows the Arrhenius curve with rising temperature. This attributes to the compensation effect between activation energy and pre-factor, i.e. the increment of the pre-factor compensate directly the modification of diffusivity/permeability in the case of a variation in the activation energy with rising temperature." @default.
- W2956039495 created "2019-07-12" @default.
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- W2956039495 date "2019-07-03" @default.
- W2956039495 modified "2023-09-24" @default.
- W2956039495 title "H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation" @default.
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- W2956039495 doi "https://doi.org/10.1080/00223131.2019.1637796" @default.
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