Sampling vacancy configurations with large relaxations using Smart Darting

Tanguy, D.

doi:10.1103/PhysRevMaterials.8.033604

Title: Sampling vacancy configurations with large relaxations using Smart Darting

Journal Article · 18 March 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.8.033604 · OSTI ID:2474093

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 2474093

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 8; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (56)

Atomic mechanisms of grain boundary diffusion: Low versus high temperatures Suzuki, A.; Mishin, Y. Journal of Materials Science, Vol. 40, Issue 12 https://doi.org/10.1007/s10853-005-2678-0	journal	June 2005
Non-coherent Cu grain boundaries driven by continuous vacancy loading Yu, W. S.; Demkowicz, M. J. Journal of Materials Science, Vol. 50, Issue 11 https://doi.org/10.1007/s10853-015-8961-9	journal	March 2015
Hydrogen Embrittlement Understood Robertson, Ian M.; Sofronis, P.; Nagao, A. Metallurgical and Materials Transactions A, Vol. 46, Issue 6 https://doi.org/10.1007/s11661-015-2836-1	journal	March 2015
Pre-exposure embrittlement and stress corrosion failure in AlZnMg Alloys Scamans, G. M.; Alani, R.; Swann, P. R. Corrosion Science, Vol. 16, Issue 7 https://doi.org/10.1016/0010-938X(76)90065-2	journal	January 1976
Defect ordering in metals under irradiation Jäger, W.; Trinkaus, H. Journal of Nuclear Materials, Vol. 205 https://doi.org/10.1016/0022-3115(93)90104-7	journal	October 1993
Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy—I. Results Seki, A.; Seidman, D. N.; Oh, Y. Acta Metallurgica et Materialia, Vol. 39, Issue 12 https://doi.org/10.1016/0956-7151(91)90051-2	journal	December 1991
Atomic motion during the migration of general [001] tilt grain boundaries in Ni Zhang, Hao; Srolovitz, David J.; Douglas, Jack F. Acta Materialia, Vol. 55, Issue 13 https://doi.org/10.1016/j.actamat.2007.04.015	journal	August 2007
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
Atomistic simulations of surface segregation of defects in solid oxide electrolytes Lee, Hark B.; Prinz, Friedrich B.; Cai, Wei Acta Materialia, Vol. 58, Issue 6 https://doi.org/10.1016/j.actamat.2009.12.005	journal	April 2010
Interpreting hydrogen-induced fracture surfaces in terms of deformation processes: A new approach Martin, M. L.; Robertson, I. M.; Sofronis, P. Acta Materialia, Vol. 59, Issue 9 https://doi.org/10.1016/j.actamat.2011.03.002	journal	May 2011
Hydrogen-induced intergranular failure in nickel revisited Martin, M. L.; Somerday, B. P.; Ritchie, R. O. Acta Materialia, Vol. 60, Issue 6-7 https://doi.org/10.1016/j.actamat.2012.01.040	journal	April 2012
Effect of grain boundary character on sink efficiency Han, W. Z.; Demkowicz, M. J.; Fu, E. G. Acta Materialia, Vol. 60, Issue 18 https://doi.org/10.1016/j.actamat.2012.08.009	journal	October 2012
Grain-boundary metastability and its statistical properties Han, Jian; Vitek, Vaclav; Srolovitz, David J. Acta Materialia, Vol. 104 https://doi.org/10.1016/j.actamat.2015.11.035	journal	February 2016
The grain-boundary structural unit model redux Han, Jian; Vitek, Vaclav; Srolovitz, David J. Acta Materialia, Vol. 133 https://doi.org/10.1016/j.actamat.2017.05.002	journal	July 2017
Nanoscale conditions for ductile void nucleation in copper: Vacancy condensation and the growth-limited microstructural state Noell, Philip J.; Sabisch, Julian E. C.; Medlin, Douglas L. Acta Materialia, Vol. 184 https://doi.org/10.1016/j.actamat.2019.11.022	journal	February 2020
Numerical investigation of dislocation climb under stress and irradiation Da Fonseca, D.; Onimus, F.; Mompiou, F. Acta Materialia, Vol. 242 https://doi.org/10.1016/j.actamat.2022.118431	journal	January 2023
Elastic modeling of point-defects and their interaction Clouet, Emmanuel; Varvenne, Céline; Jourdan, Thomas Computational Materials Science, Vol. 147 https://doi.org/10.1016/j.commatsci.2018.01.053	journal	May 2018
Comparison of empirical interatomic potentials for iron applied to radiation damage studies Malerba, L.; Marinica, M. C.; Anento, N. Journal of Nuclear Materials, Vol. 406, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.05.017	journal	November 2010
Micro-mechanical investigation for effects of helium on grain boundary fracture of austenitic stainless steel Miura, Terumitsu; Fujii, Katsuhiko; Fukuya, Koji Journal of Nuclear Materials, Vol. 457 https://doi.org/10.1016/j.jnucmat.2014.11.062	journal	February 2015
Fatigue damage of ultrafine-grain copper in very-high cycle fatigue region Lukáš, P.; Kunz, L.; Navrátilová, L. Materials Science and Engineering: A, Vol. 528, Issue 22-23 https://doi.org/10.1016/j.msea.2011.06.001	journal	August 2011
Multiscale modelling for fusion and fission materials: The M4F project Malerba, L.; Caturla, M. J.; Gaganidze, E. Nuclear Materials and Energy, Vol. 29 https://doi.org/10.1016/j.nme.2021.101051	journal	December 2021
Void nucleation during ductile rupture of metals: A review Noell, Philip J.; Sills, Ryan B.; Benzerga, Ahmed Amine Progress in Materials Science, Vol. 135 https://doi.org/10.1016/j.pmatsci.2023.101085 101085	journal	June 2023
Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics Garza, Richard B.; Lee, Jiyoung; Nguyen, Mai H. Journal of Chemical Theory and Computation, Vol. 18, Issue 7 https://doi.org/10.1021/acs.jctc.2c00303	journal	June 2022
Long-Time Dynamics through Parallel Trajectory Splicing Perez, Danny; Cubuk, Ekin D.; Waterland, Amos Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b00916	journal	December 2015
Atomistic Modeling of Point Defects and Diffusion in Copper Grain Boundaries Suzuki, A.; Mishin, Y. Interface Science, Vol. 11, Issue 1, p. 131-148 https://doi.org/10.1023/A:1021599310093	journal	January 2003
Interaction of Point Defects with Grain Boundaries in fcc Metals Suzuki, A.; Mishin, Y. Interface Science, Vol. 11, Issue 4, p. 425-437 https://doi.org/10.1023/A:1026195911339	journal	October 2003
Structural phase transformations in metallic grain boundaries Frolov, Timofey; Olmsted, David L.; Asta, Mark Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2919	journal	May 2013
Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation Gao, Yipeng; Zhang, Yongfeng; Schwen, Daniel Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-24754-9	journal	April 2018
Smart Darting Monte Carlo Andricioaei, Ioan; Straub, John E.; Voter, Arthur F. The Journal of Chemical Physics, Vol. 114, Issue 16 https://doi.org/10.1063/1.1358861	journal	April 2001
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.1415500	journal	December 2001
VORO++ : A three-dimensional Voronoi cell library in C++ Rycroft, Chris H. Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4 https://doi.org/10.1063/1.3215722	journal	December 2009
An energy basin finding algorithm for kinetic Monte Carlo acceleration Puchala, Brian; Falk, Michael L.; Garikipati, Krishna The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3369627	journal	April 2010
Hole opening from growing interfacial voids: A possible mechanism of solid state dewetting Curiotto, Stefano; Chame, Anna; Müller, Pierre Applied Physics Letters, Vol. 120, Issue 9 https://doi.org/10.1063/5.0083139	journal	February 2022
Novel scheme to study structural and thermal properties of continuously deformable molecules Frenkel, D.; Mooij, G. C. A. M.; Smit, B. Journal of Physics: Condensed Matter, Vol. 4, Issue 12 https://doi.org/10.1088/0953-8984/4/12/006	journal	March 1992
The interplay between grain boundary structure and defect sink/annealing behavior Han, J.; Vitek, V.; Srolovitz, D. J. IOP Conference Series: Materials Science and Engineering, Vol. 89 https://doi.org/10.1088/1757-899X/89/1/012004	journal	August 2015
Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method Foiles, S. M. Physical Review B, Vol. 32, Issue 12 https://doi.org/10.1103/PhysRevB.32.7685	journal	December 1985
Point-defect computer simulation including angular forces in bcc iron Simonelli, G.; Pasianot, R.; Savino, E. J. Physical Review B, Vol. 50, Issue 2 https://doi.org/10.1103/PhysRevB.50.727	journal	July 1994
Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion von Boehm, Juhani; Nieminen, Risto M. Physical Review B, Vol. 53, Issue 14 https://doi.org/10.1103/PhysRevB.53.8956	journal	April 1996
〈110〉 symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies Rittner, J. D.; Seidman, D. N. Physical Review B, Vol. 54, Issue 10 https://doi.org/10.1103/PhysRevB.54.6999	journal	September 1996
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations Mishin, Y.; Farkas, D.; Mehl, M. J. Physical Review B, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevB.59.3393	journal	February 1999
Diffusion mechanisms in Cu grain boundaries Sørensen, Mads R.; Mishin, Yuri; Voter, Arthur F. Physical Review B, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevB.62.3658	journal	August 2000
Atomistic simulation of the atomic structure and diffusion within the core region of an edge dislocation in aluminum Fang, Q. F.; Wang, R. Physical Review B, Vol. 62, Issue 14 https://doi.org/10.1103/PhysRevB.62.9317	journal	October 2000
Superabundant vacancies in a metal-hydrogen system: Monte Carlo simulations Tanguy, D.; Mareschal, M. Physical Review B, Vol. 72, Issue 17 https://doi.org/10.1103/PhysRevB.72.174116	journal	November 2005
Characterization of atomic motion governing grain boundary migration Zhang, Hao; Srolovitz, David J.; Douglas, Jack F. Physical Review B, Vol. 74, Issue 11 https://doi.org/10.1103/PhysRevB.74.115404	journal	September 2006
Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics Mishin, Y.; Suzuki, A.; Uberuaga, B. P. Physical Review B, Vol. 75, Issue 22 https://doi.org/10.1103/PhysRevB.75.224101	journal	June 2007
Equilibrium vacancy concentrations inAl-Σ=33(554)[11¯0]by grand canonical Monte Carlo simulations Vamvakopoulos, Emmanouil; Tanguy, Döme Physical Review B, Vol. 79, Issue 9 https://doi.org/10.1103/PhysRevB.79.094116	journal	March 2009
Pentavacancy as the key nucleus for vacancy clustering in aluminum Wang, Hao; Rodney, David; Xu, Dongsheng Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.220103	journal	December 2011
Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe Tschopp, M. A.; Solanki, K. N.; Gao, F. Physical Review B, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevB.85.064108	journal	February 2012
Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface Kolluri, Kedarnath; Demkowicz, Michael J. Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.205416	journal	May 2012
Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation Martínez, Enrique; Caro, Alfredo Physical Review B, Vol. 86, Issue 21 https://doi.org/10.1103/PhysRevB.86.214109	journal	December 2012
Cohesive stress heterogeneities and the transition from intrinsic ductility to brittleness Tanguy, D. Physical Review B, Vol. 96, Issue 17 https://doi.org/10.1103/PhysRevB.96.174115	journal	November 2017
Kinetic activation-relaxation technique Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa Physical Review E, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevE.84.046704	journal	October 2011
Elementary Mechanisms of Shear-Coupled Grain Boundary Migration Rajabzadeh, A.; Mompiou, F.; Legros, M. Physical Review Letters, Vol. 110, Issue 26 https://doi.org/10.1103/PhysRevLett.110.265507	journal	June 2013
Is pipe diffusion in metals vacancy controlled? A molecular dynamics study of an edge dislocation in copper Huang, Jin; Meyer, Madeleine; Pontikis, Vassilis Physical Review Letters, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevLett.63.628	journal	August 1989
Relationship between grain boundary segregation and grain boundary diffusion in Cu-Ag alloys Koju, R. K.; Mishin, Y. Physical Review Materials, Vol. 4, Issue 7 https://doi.org/10.1103/PhysRevMaterials.4.073403	journal	July 2020
The Modern Temperature-Accelerated Dynamics Approach Zamora, Richard J.; Uberuaga, Blas P.; Perez, Danny Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-033608	journal	June 2016

Similar Records

Stochastically sampling color configurations

Journal Article · 2019 · Physical Review. D. · OSTI ID:1490911

Isaacson, Joshua; Prestel, Stefan

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Journal Article · 2020 · Journal of Chemical Theory and Computation · OSTI ID:1633271

Levine, Daniel S.; Hait, Diptarka; Tubman, Norm M.; +3 more

Testing Large CICC in Short Sample Configuration and Predicting Their Performance in Large Magnets

Journal Article · 2007 · IEEE Transactions on Applied Superconductivity, vol. 18, no. 2, June 1, 2008, pp. 1072-1075 · OSTI ID:943818

Martovetsky, N N

Title: Sampling vacancy configurations with large relaxations using Smart Darting

Citation Formats

References (56)

Similar Records

Related Subjects