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Ridruejo Rodriguez, AlvaroAuthorAlvarez Morales, GonzaloAuthorálvarez G, Sánchez J, Segurado J, De Andres Pl, Ridruejo áAuthor

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April 8, 2024
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Hydrogen diffusion in BCC-Fe: DFT study of tensorial stress effects and interactions with point defects

Publicated to: Results in Physics. 59 - 2024-04-01 59(), DOI: 10.1016/j.rinp.2024.107590

Authors:

Álvarez G; Sánchez J; Segurado J; de Andres PL; Ridruejo Á
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Affiliations

CSIC - Instituto de Ciencia de Materiales de Madrid (ICMM) - Author
CSIC - Instituto de Ciencias de la Construcción Eduardo Torroja (IETCC) - Author
IMDEA Materials Institute - Author
IMDEA Materials Institute , Universidad Politécnica de Madrid - Author
Universidad Politécnica de Madrid - Author
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Abstract

Hydrogen embrittlement is a multifaceted phenomenon that can significantly compromise the toughness of susceptible metals. We study the critical process of hydrogen diffusion within the body-centered cubic lattice of iron (BCC-Fe or α−Fe) using ab-initio density functional theory (DFT). Beyond standard investigations on the effect of hydrostatic stress, we extend our study to incorporate the influence of uniaxial and pure shear stress states. We find substantial alterations in diffusion barriers. Moreover, we study scenarios involving paired point (zero-dimensional) defects, including one vacancy and an additional interstitial hydrogen atom. Calculations comprehend various configurations and transitions between them, providing insight into the interplay between the chemical environment and mechanical fields. The barrier values here determined offer essential data for complementary techniques, including Monte-Carlo models, to accurately describe hydrogen diffusion. This research contributes to a deeper understanding of hydrogen embrittlement, offering insight that can inform the design of safer materials used in structural engineering.
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Keywords

Bcc-feDefect characterizationDftHydrogen diffusionHydrogen embrittlementTensorial stress

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Results in Physics due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 23/114, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Multidisciplinary.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-25:

  • Scopus: 5
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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-04-25:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 12 (PlumX).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/93055/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 30
  • Downloads: 42
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Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (SEGURADO ESCUDERO, JAVIER) .

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Project objectives

El presente estudio persigue los siguientes objetivos: analizar la difusión de hidrógeno en la red cúbica centrada en el cuerpo del hierro (BCC-Fe) mediante teoría del funcional de la densidad (DFT); evaluar el efecto de estados de esfuerzo tensorial, incluyendo esfuerzos uniaxiales y de cizalladura pura, sobre las barreras de difusión; caracterizar las interacciones entre defectos puntuales, específicamente vacantes y átomos intersticiales de hidrógeno; determinar las configuraciones y transiciones relevantes entre estos defectos; y proporcionar valores precisos de barreras de difusión para su uso en modelos complementarios como Monte-Carlo, con el fin de mejorar la comprensión del fenómeno de fragilización por hidrógeno y contribuir al diseño de materiales estructurales más seguros.
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Most relevant results

El estudio presenta resultados clave sobre la difusión de hidrógeno en el hierro BCC mediante teoría del funcional de la densidad (DFT). Se identifican variaciones significativas en las barreras de difusión bajo estados de esfuerzo uniaxial y de cizalladura pura, además del esfuerzo hidrostático. Se analizan configuraciones con defectos puntuales, incluyendo vacantes y átomos intersticiales de hidrógeno, evaluando las transiciones entre ellas. Los valores de las barreras de difusión calculados proporcionan datos esenciales para modelos complementarios como Monte-Carlo. Estos hallazgos permiten comprender mejor la interacción entre el entorno químico y los campos mecánicos en la difusión de hidrógeno.
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