An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys

Esteban-Manzanares, Gustavo; Martínez, Enrique Saez; Segurado, J.; Capolungo, Laurent; LLorca, Javier

doi:10.1016/j.actamat.2018.09.052

An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys

Journal Article · Mon Oct 01 00:00:00 EDT 2018 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2018.09.052· OSTI ID:1482933

Esteban-Manzanares, Gustavo ^[1]; ^[2]; ^[3]; ^[2]; LLorca, Javier ^[3]

IMDEA Materials Institute, Madrid (Spain); Polytechnic Univ. of Madrid/Univ. Politecnica de Madrid, Madrid (Spain); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
IMDEA Materials Institute, Madrid (Spain); Polytechnic Univ. of Madrid/Univ. Politecnica de Madrid, Madrid (Spain)

The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation glide were computed using molecular statics, molecular dynamics and the nudged elastic band method. It was found that Guinier-Preston zones are sheared by dislocations and the rate at which dislocations overcome the precipitate is controlled by the activation energy, ΔU, in agreement with the postulates of the harmonic transition state theory. Moreover, the entropic contribution to the Helmholtz activation free energy was in the range 1.3–1.8 k_b, which can be associated with the typical vibrational entropy of solids. Finally, an estimation of the initial shear flow stress as a function of temperature was carried out from the thermodynamic data provided by the atomistic simulations. Furthermore, comparison with experimental results showed that the effect of the random precipitate distribution and of the dislocation character and dislocation/precipitation orientation has to be taken into account in the simulations to better reproduce experiments.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: 89233218CNA000001; AC02-06CH11357

OSTI ID:: 1482933

Alternate ID(s):: OSTI ID: 1636961

Report Number(s):: LA-UR-18-21773

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 162; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (2)

Basal dislocation/precipitate interactions in Mg–Al alloys: an atomistic investigation Esteban-Manzanares, Gustavo; Ma, Anxin; Papadimitriou, Ioannis Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 7 https://doi.org/10.1088/1361-651x/ab2de0	journal	July 2019
Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation Esteban-Manzanares, Gustavo; Ma, Anxin; Papadimitriou, Ioannis arXiv https://doi.org/10.48550/arxiv.1909.09760	text	January 2019

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