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Analysis of institutional authors

Santos-Guemes, R.AuthorLlorca, J.Author

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February 24, 2020
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Article

Influence of the stress state on the cross-slip free energy barrier in Al: An atomistic investigation

Publicated to: Acta Materialia. 184 109-119 - 2020-02-01 184(), DOI: 10.1016/j.actamat.2019.10.055

Authors:

Esteban-Manzanares, G.; Santos-Guemes, R.; Papadimitriou, I.; Martinez, E.; LLorca, J.;
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Affiliations

IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain - Author
Los Alamos Natl Lab, Div Theoret, T-1, Los Alamos, NM 87545 USA - Author
Univ Politecn Madrid, Dept Mat Sci, Madrid 28040, Spain - Author
Univ Politecn Madrid, ETS Ingn Caminos, E-28040 Madrid, Spain - Author
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Abstract

The influence of the stress state on the cross-slip rate in Al was analyzed by means of molecular dynamics simulations and transition state theory. The activation energy barrier in the absence of thermal energy was determined through the nudged elastic band method while the cross-slip rates were determined using molecular dynamics simulations for different magnitudes of the Schmid stress on the cross-slip plane, and of the Escaig stresses on the cross-slip and glide planes. The enthalpy barrier and the effective attempt frequency were determined from the average rates of cross-slip obtained from the molecular dynamics simulations. It was found that the different stress states influence the cross-slip rate assuming harmonic transition state theory. Moreover, the theoretical contributions to the enthalpy barrier (configurational and due to the interaction of the applied stress with the local stress field created by the defect) were identified from the atomistic simulations while the entropic contribution to the activation energy could be estimated by the Meyer-Neldel rule. Based on these results, an analytical expression of the activation enthalpy for cross-slip in Al as a function of the different combinations of Schmid and Escaig stress states was developed and validated. This expression can be easily used in dislocation dynamics simulations to evaluate the probability of cross-slip of screw dislocation segments. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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Keywords

ActivationAtomistic simulationsCross-slipDependenceDipole tensorsDislocationsElastic-constantsEnergy barrierMechanismsMeyer-neldel rulePoint-defectsPolarizabilitiesSimulationsSolid-solutionTransition state theory

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Acta Materialia 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, 2020, it was in position 2/80, thus managing to position itself as a Q1 (Primer Cuartil), in the category Metallurgy & Metallurgical Engineering. Notably, the journal is positioned above the 90th percentile.

From a relative perspective, and based on the normalized impact indicator calculated from World Citations from Scopus Elsevier, it yields a value for the Field-Weighted Citation Impact from the Scopus agency: 1.74, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: ESI Nov 13, 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-12-22, the following number of citations:

  • WoS: 11
  • Scopus: 45
  • Google Scholar: 34
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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 2025-12-22:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 45.
  • 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: 45 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 3.
  • The number of mentions on the social network X (formerly Twitter): 4 (Altmetric).

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.
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: United States of America.

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 (Esteban-Manzanares, G.) and Last Author (LLORCA MARTINEZ, FCO. JAVIER).

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Awards linked to the item

This investigation was supported by the European Research Council under the European Union's Horizon 2020 research and innovation program (Advanced Grant VIRMETAL, grant agreement No. 669141). The computer resources and the technical assistance provided by the Centro de Supercomputacion y Visualization de Madrid (CeSViMa) are gratefully acknowledged. Additionally, the authors thankfully acknowledge the computer resources at Picasso and the technical support provided by Barcelona Supercomputing Center (project QCM-2018-3-0030). Finally, use of the computational resources of the Center for Nanoscale Materials, an Office of Science user facility, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357, is gratefully acknowledged.
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