Point defect stability in a semicoherent metallic interface

González, Cesar; Iglesias, R.; Demkowicz, M. J.

doi:10.1103/PhysRevB.91.064103

Title: Point defect stability in a semicoherent metallic interface

Journal Article · Wed Feb 11 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.064103· OSTI ID:1369967

González, Cesar ^[1]; Iglesias, R. ^[1]; Demkowicz, M. J. ^[2]

Univ. of Oviedo (Spain)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Here, we introduce a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the initial attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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

Grant/Contract Number:: 2008LANL1026

OSTI ID:: 1369967

Alternate ID(s):: OSTI ID: 1179934

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 6; Related Information: CMIME partners with Los Alamos National Laboratory (lead); Carnegie Mellon University; University of Illinois, Urbana Champaign; Massachusetts Institute of Technology; University of Nebraska; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 23 works

Citation information provided by
Web of Science

References (27)

Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg Huber, Liam; Rottler, Jörg; Militzer, Matthias Acta Materialia, Vol. 80 https://doi.org/10.1016/j.actamat.2014.07.047	journal	November 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Atomistic modeling of interfaces and their impact on microstructure and properties Mishin, Y.; Asta, M.; Li, Ju Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.049	journal	February 2010
Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries Körner, Wolfgang; Bristowe, Paul D.; Elsässer, Christian Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045305	journal	July 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Structural materials for fission & fusion energy Zinkle, Steven J.; Busby, Jeremy T. Materials Today, Vol. 12, Issue 11 https://doi.org/10.1016/S1369-7021(09)70294-9	journal	November 2009
Stacking fault emission from grain boundaries: Material dependencies and grain size effects Hunter, A.; Beyerlein, I. J. Materials Science and Engineering: A, Vol. 600 https://doi.org/10.1016/j.msea.2014.02.030	journal	April 2014
A rate theory study of helium bubble formation and retention in Cu–Nb nanocomposites Dunn, A. Y.; McPhie, M. G.; Capolungo, L. Journal of Nuclear Materials, Vol. 435, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.12.041	journal	April 2013
�ber den Mechanismus der Stahlh�rtung Kurdjumow, G.; Sachs, G. Zeitschrift f�r Physik, Vol. 64, Issue 5-6 https://doi.org/10.1007/BF01397346	journal	May 1930
Influence of interfaces on the storage of ion-implanted He in multilayered metallic composites Höchbauer, T.; Misra, A.; Hattar, K. Journal of Applied Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.2149168	journal	December 2005
Mechanisms of He escape during implantation in CuNb multilayer composites Demkowicz, M. J.; Wang, Y. Q.; Hoagland, R. G. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 261, Issue 1-2 https://doi.org/10.1016/j.nimb.2007.04.110	journal	August 2007
Arrest of He bubble growth in Cu–Nb multilayer nanocomposites Hattar, K.; Demkowicz, M. J.; Misra, A. Scripta Materialia, Vol. 58, Issue 7 https://doi.org/10.1016/j.scriptamat.2007.11.007	journal	April 2008
The radiation damage tolerance of ultra-high strength nanolayered composites Misra, A.; Demkowicz, M. J.; Zhang, X. JOM, Vol. 59, Issue 9 https://doi.org/10.1007/s11837-007-0120-6	journal	September 2007
Role of grain boundary and dislocation loop in H blistering in W: A density functional theory assessment Xiao, W.; Geng, W. T. Journal of Nuclear Materials, Vol. 430, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.07.013	journal	November 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
A predictive interatomic potential for He in Cu and Nb Kashinath, A.; Demkowicz, M. J. Modelling and Simulation in Materials Science and Engineering, Vol. 19, Issue 3 https://doi.org/10.1088/0965-0393/19/3/035007	journal	March 2011
The role of interface structure in controlling high helium concentrations Demkowicz, M. J.; Misra, A.; Caro, A. Current Opinion in Solid State and Materials Science, Vol. 16, Issue 3 https://doi.org/10.1016/j.cossms.2011.10.003	journal	June 2012
Helium bubble clustering in copper from first principles González, C.; Fernández-Pello, D.; Cerdeira, M. A. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 3 https://doi.org/10.1088/0965-0393/22/3/035019	journal	March 2014
Interface Structure and Radiation Damage Resistance in Cu-Nb Multilayer Nanocomposites Demkowicz, M. J.; Hoagland, R. G.; Hirth, J. P. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136102	journal	April 2008
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Dislocation mechanism of interface point defect migration Kolluri, Kedarnath; Demkowicz, Michael J. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.193404	journal	November 2010
Migration mechanisms of helium in copper and tungsten González, César; Iglesias, Roberto Journal of Materials Science, Vol. 49, Issue 23 https://doi.org/10.1007/s10853-014-8522-7	journal	August 2014
First-principles study of point defects at a semicoherent interface Metsanurk, E.; Tamm, A.; Caro, A. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07567	journal	December 2014
Modelling irradiation effects in fusion materials Victoria, M.; Dudarev, S.; Boutard, J. L. Fusion Engineering and Design, Vol. 82, Issue 15-24 https://doi.org/10.1016/j.fusengdes.2007.05.079	journal	October 2007
Stable Storage of Helium in Nanoscale Platelets at Semicoherent Interfaces Kashinath, A.; Misra, A.; Demkowicz, M. J. Physical Review Letters, Vol. 110, Issue 8 https://doi.org/10.1103/PhysRevLett.110.086101	journal	February 2013
Computational design of patterned interfaces using reduced order models Vattré, A. J.; Abdolrahim, N.; Kolluri, K. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06231	journal	August 2014

Cited By (1)

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface Saikia, Ujjal; Sahariah, Munima B.; González, César Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-22141-y	journal	March 2018

Similar Records

First-principles study of point defects at a semicoherent interface

Journal Article · Fri Dec 19 00:00:00 EST 2014 · Scientific Reports · OSTI ID:1369967

Metsanurk, E.; Tamm, A.; Caro, A.; +2 more

Interaction of HEnVm Clusters with Coherent and Semicoherent Fe/Cu Interfaces

Book · Mon Mar 31 00:00:00 EDT 2008 · OSTI ID:1369967

Kurtz, Richard J; Heinisch, Howard L; Gao, Fei

Molecular-dynamical calculations of irradiation-produced point defects in bcc metals

Journal Article · Sat Apr 01 00:00:00 EST 1989 · Phys. Rev. B: Condens. Matter; (United States) · OSTI ID:1369967

Taji, Y; Iwata, T; Yokota, T; +1 more

Related Subjects

36 MATERIALS SCIENCE

Title: Point defect stability in a semicoherent metallic interface

Citation Formats

References (27)

Cited By (1)

Similar Records

Related Subjects