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Multiscale vacancy and dislocation-mediated surface segregation in CuNi alloy up to microsecond timescales with accelerated dynamics

Published online by Cambridge University Press:  30 July 2021

Richard Garza ,
Jiyoung Lee ,
Mai Nguyen ,
Andrew Garmon ,
Meng Li ,
Danny Perez ,
Graeme Henkelman ,
Judith Yang  and
Wissam Saidi
Richard Garza
Affiliation:
University of Pittsburgh, United States
Jiyoung Lee
Affiliation:
University of Texas, United States
Mai Nguyen
Affiliation:
University of Texas, United States
Andrew Garmon
Affiliation:
Clemson University, United States
Meng Li
Affiliation:
University of Pittsburgh, Pittsburgh, Pennsylvania, United States
Danny Perez
Affiliation:
Los Alamos National Laboratory, United States
Graeme Henkelman
Affiliation:
University of Texas, United States
Judith Yang
Affiliation:
University of Pittsburgh, United States
Wissam Saidi
Affiliation:
University of Pittsburgh, United States

Abstract

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Type
Investigating Phase Transitions in Functional Materials and Devices by In Situ/Operando TEM
Information
Microscopy and Microanalysis , Volume 27 , Supplement S1 , August 2021 , pp. 2408 - 2410
Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of the Microscopy Society of America

References

Good, B., Bozzolo, G., Ferrante, J., Surface segregation in Cu-Ni alloys, Physical Review B 48(24) (1993) 18284-18287.CrossRefGoogle ScholarPubMed
Guisbiers, G., Khanal, S., Ruiz-Zepeda, F., d.l. Puente, J.R., José-Yacaman, M., Cu–Ni nano-alloy: mixed, core–shell or Janus nano-particle?, Nanoscale 6(24) (2014) 14630-14635.CrossRefGoogle ScholarPubMed
Fischer, F., Schmitz, G., Eich, S.M., A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential, Acta Materialia 176 (2019) 220-231.Google Scholar
Xu, L., Henkelman, G., Adaptive kinetic Monte Carlo for first-principles accelerated dynamics, J. Chem. Phys. 129(11) (2008) 114104.Google ScholarPubMed
Perez, D., Cubuk, E.D., Waterland, A., Kaxiras, E., Voter, A.F., Long-Time Dynamics through Parallel Trajectory Splicing, J. Chem. Theory Comput. 12(1) (2016) 18-28.CrossRefGoogle ScholarPubMed
The authors acknowledge funding from National Science Foundation (NSF) grants DMR-1809085 and CMMI-1905647 and resources from the University of Pittsburgh Center for Research Computing (CRC).Google Scholar