Effect of hydrogen on vacancy diffusion

Sebastián Echeverri Restrepo; Henry Lambert; Anthony T. Paxton

doi:10.1103/PhysRevMaterials.4.113601

Effect of hydrogen on vacancy diffusion

Sebastián Echeverri Restrepo^*, Henry Lambert, Anthony T. Paxton

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

Although it is widely recognized that even small amounts of hydrogen (H) can cause embrittlement in iron (Fe) and in (high-strength) steels, the fundamental mechanisms that cause it are not yet completely understood. To contribute to a better understanding of the behavior of H in metals, we use parallel replica dynamics (PRD) to study the effect that different amounts of atomic H have in the diffusion of a single vacancy in body-centered cubic (BCC) Fe. Using PRD we calculate the diffusion of H-vacancy complexes at temperatures and timescales that are not reachable using classical methods. Additionally, based on the PRD results and calculations of the minimum energy paths of migration, we propose a mechanism for the migration of vacancy-H complexes and formulate an analytical model for the calculation of their joint diffusivity.

Original language	English
Article number	113601
Journal	Physical Review Materials
Volume	4
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevMaterials.4.113601
Publication status	Published - 4 Nov 2020

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10.1103/PhysRevMaterials.4.113601

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title = "Effect of hydrogen on vacancy diffusion",

abstract = "Although it is widely recognized that even small amounts of hydrogen (H) can cause embrittlement in iron (Fe) and in (high-strength) steels, the fundamental mechanisms that cause it are not yet completely understood. To contribute to a better understanding of the behavior of H in metals, we use parallel replica dynamics (PRD) to study the effect that different amounts of atomic H have in the diffusion of a single vacancy in body-centered cubic (BCC) Fe. Using PRD we calculate the diffusion of H-vacancy complexes at temperatures and timescales that are not reachable using classical methods. Additionally, based on the PRD results and calculations of the minimum energy paths of migration, we propose a mechanism for the migration of vacancy-H complexes and formulate an analytical model for the calculation of their joint diffusivity. ",

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N2 - Although it is widely recognized that even small amounts of hydrogen (H) can cause embrittlement in iron (Fe) and in (high-strength) steels, the fundamental mechanisms that cause it are not yet completely understood. To contribute to a better understanding of the behavior of H in metals, we use parallel replica dynamics (PRD) to study the effect that different amounts of atomic H have in the diffusion of a single vacancy in body-centered cubic (BCC) Fe. Using PRD we calculate the diffusion of H-vacancy complexes at temperatures and timescales that are not reachable using classical methods. Additionally, based on the PRD results and calculations of the minimum energy paths of migration, we propose a mechanism for the migration of vacancy-H complexes and formulate an analytical model for the calculation of their joint diffusivity.

AB - Although it is widely recognized that even small amounts of hydrogen (H) can cause embrittlement in iron (Fe) and in (high-strength) steels, the fundamental mechanisms that cause it are not yet completely understood. To contribute to a better understanding of the behavior of H in metals, we use parallel replica dynamics (PRD) to study the effect that different amounts of atomic H have in the diffusion of a single vacancy in body-centered cubic (BCC) Fe. Using PRD we calculate the diffusion of H-vacancy complexes at temperatures and timescales that are not reachable using classical methods. Additionally, based on the PRD results and calculations of the minimum energy paths of migration, we propose a mechanism for the migration of vacancy-H complexes and formulate an analytical model for the calculation of their joint diffusivity.

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Effect of hydrogen on vacancy diffusion

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