Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate
Abstract
Here we use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw dislocation to be ≈ 7 |b|, which is considerably larger than previous estimates of 1–3 |b| based on displacement fields. The perfect screw upon structural relaxation dissociates into two Shockley partials with partial separation distances of 8.2 Å and 6.6 Å measured from the screw and edge component differential displacement plots, respectively. Similar to a previous electronic structure study on edge dislocation, we find that the core energy of the relaxed screw dislocation is not a constant, but strongly dependent on macroscopic deformations. Next, we use the edge and screw dislocation core energetics data with physically reasonable assumptions to develop a continuum energetics model for an aggregate of dislocations that accounts for the core energy dependence on macroscopic deformations. Further, we use this energetics model in a discrete dislocation network, and from the variations of the core energy with respect to the nodal positions of the network, we obtain the nodal core force which can directly be incorporated into discrete dislocationmore »
- Authors:
-
- University of Michigan, Ann Arbor, MI (United States)
- Publication Date:
- Research Org.:
- Univ. of Michigan, Ann Arbor, MI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF); USDOE
- OSTI Identifier:
- 1534001
- Alternate Identifier(s):
- OSTI ID: 1398628
- Grant/Contract Number:
- SC0008637; AC02-05CH11231; ACI-1053575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the Mechanics and Physics of Solids
- Additional Journal Information:
- Journal Volume: 104; Journal Issue: C; Journal ID: ISSN 0022-5096
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Das, Sambit, and Gavini, Vikram. Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate. United States: N. p., 2017.
Web. doi:10.1016/j.jmps.2017.03.010.
Das, Sambit, & Gavini, Vikram. Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate. United States. https://doi.org/10.1016/j.jmps.2017.03.010
Das, Sambit, and Gavini, Vikram. Tue .
"Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate". United States. https://doi.org/10.1016/j.jmps.2017.03.010. https://www.osti.gov/servlets/purl/1534001.
@article{osti_1534001,
title = {Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate},
author = {Das, Sambit and Gavini, Vikram},
abstractNote = {Here we use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw dislocation to be ≈ 7 |b|, which is considerably larger than previous estimates of 1–3 |b| based on displacement fields. The perfect screw upon structural relaxation dissociates into two Shockley partials with partial separation distances of 8.2 Å and 6.6 Å measured from the screw and edge component differential displacement plots, respectively. Similar to a previous electronic structure study on edge dislocation, we find that the core energy of the relaxed screw dislocation is not a constant, but strongly dependent on macroscopic deformations. Next, we use the edge and screw dislocation core energetics data with physically reasonable assumptions to develop a continuum energetics model for an aggregate of dislocations that accounts for the core energy dependence on macroscopic deformations. Further, we use this energetics model in a discrete dislocation network, and from the variations of the core energy with respect to the nodal positions of the network, we obtain the nodal core force which can directly be incorporated into discrete dislocation dynamics frameworks. We analyze and classify the nodal core force into three different contributions based on their decay behavior. Two of these contributions to the core force, both arising from the core energy dependence on macroscopic deformations, are not accounted for in currently used discrete dislocation dynamics models which assume the core energy to be a constant excepting for its dependence on the dislocation line orientation. Using case studies involving simple dislocation structures, we demonstrate that the contribution to the core force from the core energy dependence on macroscopic deformations can be significant in comparison to the elastic Peach–Koehler force even up to distances of 10–15 nm between dislocation structures. Thus, these core effects, whose origins are in the electronic structure of the dislocation core, can play an important role in influencing dislocation-dislocation interactions to much larger distances than considered heretofore.},
doi = {10.1016/j.jmps.2017.03.010},
journal = {Journal of the Mechanics and Physics of Solids},
number = C,
volume = 104,
place = {United States},
year = {Tue Mar 21 00:00:00 EDT 2017},
month = {Tue Mar 21 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Continuous distribution of moving dislocations
journal, May 1963
- Mura, T.
- Philosophical Magazine, Vol. 8, Issue 89
On plastic deformation and the dynamics of 3D dislocations
journal, February 1998
- Zbib, Hussein M.; Rhee, Moono; Hirth, John P.
- International Journal of Mechanical Sciences, Vol. 40, Issue 2-3
Dislocations in the theory of gradient elasticity
journal, February 1999
- Gutkin, M. Yu.; Aifantis, E. C.
- Scripta Materialia, Vol. 40, Issue 5
Non-periodic finite-element formulation of orbital-free density functional theory
journal, April 2007
- Gavini, Vikram; Knap, Jaroslaw; Bhattacharya, Kaushik
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4
Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum
journal, August 2013
- Shin, Ilgyou; Carter, Emily A.
- Physical Review B, Vol. 88, Issue 6
Coupled Atomistic and Discrete Dislocation Plasticity
journal, June 2002
- Shilkrot, L. E.; Miller, R. E.; Curtin, W. A.
- Physical Review Letters, Vol. 89, Issue 2
The core structure of ½(111) screw dislocations in b.c.c. crystals
journal, May 1970
- Vítek, V.; Perrin, R. C.; Bowen, D. K.
- Philosophical Magazine, Vol. 21, Issue 173
Dislocation–impenetrable precipitate interaction: a three-dimensional discrete dislocation dynamics analysis
journal, October 2003
- Shin, C. S.; Fivel¶, M. C.; Verdier, M.
- Philosophical Magazine, Vol. 83, Issue 31-34
Singularity-free dislocation dynamics with strain gradient elasticity
journal, August 2014
- Po, Giacomo; Lazar, Markus; Seif, Dariush
- Journal of the Mechanics and Physics of Solids, Vol. 68
Simulation of dislocations on the mesoscopic scale. I. Methods and examples
journal, January 1999
- Schwarz, K. W.
- Journal of Applied Physics, Vol. 85, Issue 1
Dislocation Models of Crystal Grain Boundaries
journal, May 1950
- Read, W. T.; Shockley, W.
- Physical Review, Vol. 78, Issue 3
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
journal, March 2017
- Ghosh, Swarnava; Suryanarayana, Phanish
- Computer Physics Communications, Vol. 212
A dislocation-dynamics-based derivation of the Frank–Read source characteristics for discrete dislocation plasticity
journal, September 2008
- Shishvan, S. Soleymani; Mohammadi, S.; Rahimian, M.
- Modelling and Simulation in Materials Science and Engineering, Vol. 16, Issue 7
Orbital-free density functional theory calculations of the properties of Al, Mg and Al Mg crystalline phases
journal, April 2003
- Carling, Karin M.; Carter, Emily A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 11, Issue 3
Orbital-free kinetic-energy density functionals with a density-dependent kernel
journal, December 1999
- Wang, Yan Alexander; Govind, Niranjan; Carter, Emily A.
- Physical Review B, Vol. 60, Issue 24
The origins of high hardening and low ductility in magnesium
journal, September 2015
- Wu, Zhaoxuan; Curtin, W. A.
- Nature, Vol. 526, Issue 7571
The self-stress of dislocations and the shape of extended nodes
journal, September 1964
- Brown, L. M.
- Philosophical Magazine, Vol. 10, Issue 105
First-principles core structures of edge and screw dislocations in Mg
journal, March 2014
- Ghazisaeidi, M.; Hector, L. G.; Curtin, W. A.
- Scripta Materialia, Vol. 75
Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in fcc Metals
journal, February 2000
- Shenoy, V. B.; Kukta, R. V.; Phillips, R.
- Physical Review Letters, Vol. 84, Issue 7
Second-order effects of dislocations in anisotropic crystals
journal, February 1967
- Willis, J. R.
- International Journal of Engineering Science, Vol. 5, Issue 2
The core structure of dislocations and their relationship to the material γ-surface
journal, April 2014
- Hunter, A.; Zhang, R. F.; Beyerlein, I. J.
- Journal of Applied Physics, Vol. 115, Issue 13
Orbital-free density functional theory simulations of dislocations in magnesium
journal, November 2011
- Shin, Ilgyou; Carter, Emily A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 1
Atomistically determined phase-field modeling of dislocation dissociation, stacking fault formation, dislocation slip, and reactions in fcc systems
journal, April 2015
- Rezaei Mianroodi, Jaber; Svendsen, Bob
- Journal of the Mechanics and Physics of Solids, Vol. 77
Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective
journal, March 2015
- Tsuru, T.; Chrzan, D. C.
- Scientific Reports, Vol. 5, Issue 1
Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983
- Langreth, David C.; Mehl, M. J.
- Physical Review B, Vol. 28, Issue 4
Ab initio modeling of dislocation core properties in metals and semiconductors
journal, February 2017
- Rodney, D.; Ventelon, L.; Clouet, E.
- Acta Materialia, Vol. 124
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
journal, June 2013
- Ventelon, Lisa; Willaime, F.; Clouet, E.
- Acta Materialia, Vol. 61, Issue 11
Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses
journal, January 2014
- Iyer, Mrinal; Gavini, Vikram; Pollock, Tresa M.
- Physical Review B, Vol. 89, Issue 1
Non-periodic finite-element formulation of Kohn–Sham density functional theory
journal, February 2010
- Suryanarayana, Phanish; Gavini, Vikram; Blesgen, Thomas
- Journal of the Mechanics and Physics of Solids, Vol. 58, Issue 2
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
journal, December 2010
- Hung, Linda; Huang, Chen; Shin, Ilgyou
- Computer Physics Communications, Vol. 181, Issue 12
Role of Macroscopic Deformations in Energetics of Vacancies in Aluminum
journal, November 2008
- Gavini, Vikram
- Physical Review Letters, Vol. 101, Issue 20
Modeling of dislocation–grain boundary interactions in FCC metals
journal, December 2003
- de Koning, M.; Kurtz, R. J.; Bulatov, V. V.
- Journal of Nuclear Materials, Vol. 323, Issue 2-3
A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains
journal, September 2016
- Wang, Z.; Rudraraju, S.; Garikipati, K.
- Journal of the Mechanics and Physics of Solids, Vol. 94
Phase field microelasticity theory and modeling of multiple dislocation dynamics
journal, April 2001
- Wang, Y. U.; Jin, Y. M.; Cuitiño, A. M.
- Applied Physics Letters, Vol. 78, Issue 16
A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals
journal, December 2002
- Koslowski, M.; Cuitiño, A. M.; Ortiz, M.
- Journal of the Mechanics and Physics of Solids, Vol. 50, Issue 12
Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study
journal, September 2004
- Li, Ju; Wang, Cai-Zhuang; Chang, Jin-Peng
- Physical Review B, Vol. 70, Issue 10
Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory
journal, February 2013
- Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.
- Physical Review B, Vol. 87, Issue 5
Multiscale modelling of dislocation/grain-boundary interactions: I. Edge dislocations impinging on Σ11 (1 1 3) tilt boundary in Al
journal, December 2006
- Dewald, M. P.; Curtin, W. A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 1
Large-scale atomistic study of core structures and energetics of (()) dislocations in hexagonal close packed metals
journal, January 2000
- Morris, J. R.; Ho, K. M.; Chen, K. Y.
- Modelling and Simulation in Materials Science and Engineering, Vol. 8, Issue 1
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Coarse-graining Kohn–Sham Density Functional Theory
journal, January 2013
- Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael
- Journal of the Mechanics and Physics of Solids, Vol. 61, Issue 1
A non-singular continuum theory of dislocations
journal, March 2006
- Cai, W.; Arsenlis, A.; Weinberger, C.
- Journal of the Mechanics and Physics of Solids, Vol. 54, Issue 3
Large-scale all-electron density functional theory calculations using an enriched finite-element basis
journal, January 2017
- Kanungo, Bikash; Gavini, Vikram
- Physical Review B, Vol. 95, Issue 3
Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation
journal, April 2007
- Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4
Simulations of Dislocation Structure and Response
journal, March 2014
- LeSar, Richard
- Annual Review of Condensed Matter Physics, Vol. 5, Issue 1
A sublinear-scaling approach to density-functional-theory analysis of crystal defects
journal, October 2016
- Ponga, M.; Bhattacharya, K.; Ortiz, M.
- Journal of the Mechanics and Physics of Solids, Vol. 95
The size of a dislocation
journal, January 1940
- Peierls, R.
- Proceedings of the Physical Society, Vol. 52, Issue 1
Multiscale modeling of dislocation/grain-boundary interactions: III. 60° dislocations impinging on Σ3, Σ9 and Σ11 tilt boundaries in Al
journal, June 2011
- Dewald, M.; Curtin, W. A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 19, Issue 5
Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
journal, February 2016
- Ghosh, Swarnava; Suryanarayana, Phanish
- Journal of Computational Physics, Vol. 307
Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory
journal, January 2007
- Ho, Gregory; Ong, Mitchell T.; Caspersen, Kyle J.
- Physical Chemistry Chemical Physics, Vol. 9, Issue 36
A model of crystal plasticity based on the theory of continuously distributed dislocations
journal, April 2001
- Acharya, Amit
- Journal of the Mechanics and Physics of Solids, Vol. 49, Issue 4
Dislocation dynamics in hexagonal close-packed crystals
journal, September 2016
- Aubry, S.; Rhee, M.; Hommes, G.
- Journal of the Mechanics and Physics of Solids, Vol. 94
Orbital-free density functional theory simulations of dislocations in aluminum
journal, December 2009
- Shin, Ilgyou; Ramasubramaniam, Ashwin; Huang, Chen
- Philosophical Magazine, Vol. 89, Issue 34-36
The self-force on a planar dislocation loop in an anisotropic linear-elastic medium
journal, August 1976
- Gavazza, S. D.; Barnett, D. M.
- Journal of the Mechanics and Physics of Solids, Vol. 24, Issue 4
The Self-Energy of Dislocation Configurations Made up of Straight Segments
journal, January 1967
- de Wit, R.
- physica status solidi (b), Vol. 20, Issue 2
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
journal, March 2015
- Iyer, Mrinal; Radhakrishnan, Balachandran; Gavini, Vikram
- Journal of the Mechanics and Physics of Solids, Vol. 76
Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory
journal, September 2010
- Radhakrishnan, Balachandran; Gavini, Vikram
- Physical Review B, Vol. 82, Issue 9
Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics
journal, April 2016
- Beyerlein, I. J.; Hunter, A.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2066
\mathcal{O}(N) methods in electronic structure calculations
journal, February 2012
- Bowler, D. R.; Miyazaki, T.
- Reports on Progress in Physics, Vol. 75, Issue 3
The Chemistry of Deformation: How Solutes Soften Pure Metals
journal, December 2005
- Trinkle, D. R.
- Science, Vol. 310, Issue 5754
Atomistically informed dislocation dynamics in fcc crystals
journal, March 2008
- Martínez, E.; Marian, J.; Arsenlis, A.
- Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 3
The fundamentals of non-singular dislocations in the theory of gradient elasticity: Dislocation loops and straight dislocations
journal, January 2013
- Lazar, Markus
- International Journal of Solids and Structures, Vol. 50, Issue 2
Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy
journal, May 2004
- Liu, Xiang-Yang; Ercolessi, Furio; Adams, James B.
- Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4
Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations
journal, July 2006
- Marian, J.; Caro, A.
- Physical Review B, Vol. 74, Issue 2
Enabling strain hardening simulations with dislocation dynamics
journal, July 2007
- Arsenlis, A.; Cai, W.; Tang, M.
- Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 6
Corrigendum to “Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics” [Journal of the Mechanics and Physics of Solids 76 (2015) 260–275]
journal, October 2016
- Das, Sambit; Iyer, Mrinal; Radhakrishnan, Balachandran
- Journal of the Mechanics and Physics of Solids, Vol. 95
Effect of core energy on mobility in a continuum dislocation model
journal, March 2011
- Lee, Dong Wook; Kim, Hojin; Strachan, Alejandro
- Physical Review B, Vol. 83, Issue 10
Higher-order adaptive finite-element methods for orbital-free density functional theory
journal, August 2012
- Motamarri, Phani; Iyer, Mrinal; Knap, Jaroslaw
- Journal of Computational Physics, Vol. 231, Issue 20
Augmented Lagrangian formulation of orbital-free density functional theory
journal, October 2014
- Suryanarayana, Phanish; Phanish, Deepa
- Journal of Computational Physics, Vol. 275
Dislocation Core Energies and Core Fields from First Principles
journal, February 2009
- Clouet, Emmanuel; Ventelon, Lisa; Willaime, F.
- Physical Review Letters, Vol. 102, Issue 5
Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium
journal, July 2016
- Radhakrishnan, Balachandran; Gavini, Vikram
- Philosophical Magazine, Vol. 96, Issue 23
Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys
journal, March 2005
- Olmsted, David L.; HectorJr, Louis G.; Curtin, W. A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 3
Dislocation Microstructures and Plastic Flow: A 3D Simulation
journal, January 1992
- Kubin, Ladislas P.; Canova, G.; Condat, M.
- Solid State Phenomena, Vol. 23-24
First-principles computation of material properties: the ABINIT software project
journal, November 2002
- Gonze, X.; Beuken, J. -M.; Caracas, R.
- Computational Materials Science, Vol. 25, Issue 3
Prediction of Dislocation Cores in Aluminum from Density Functional Theory
journal, January 2008
- Woodward, C.; Trinkle, D. R.; Hector, L. G.
- Physical Review Letters, Vol. 100, Issue 4
Molecular dynamics study of solute strengthening in Al/Mg alloys
journal, August 2006
- Olmsted, D.; Hectorjr, L.; Curtin, W.
- Journal of the Mechanics and Physics of Solids, Vol. 54, Issue 8
Compact and Dissociated Dislocations in Aluminum: Implications for Deformation
journal, March 2005
- Srinivasan, S. G.; Liao, X. Z.; Baskes, M. I.
- Physical Review Letters, Vol. 94, Issue 12
Non-singular descriptions of dislocation cores: a hybridab initiocontinuum approach
journal, August 2007
- Banerjee, S.; Ghoniem, N.; Lu, G.
- Philosophical Magazine, Vol. 87, Issue 27
On gradient field theories: gradient magnetostatics and gradient elasticity
journal, July 2014
- Lazar, Markus
- Philosophical Magazine, Vol. 94, Issue 25
Toward a 3D coupled atomistic and discrete dislocation dynamics simulation: dislocation core structures and Peierls stresses with several character angles in FCC aluminum
journal, June 2015
- Cho, Jaehyun; Junge, Till; Molinari, Jean-François
- Advanced Modeling and Simulation in Engineering Sciences, Vol. 2, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
journal, November 2013
- Motamarri, P.; Nowak, M. R.; Leiter, K.
- Journal of Computational Physics, Vol. 253
Kinetic energy density functionals for non-periodic systems
journal, February 2002
- Choly, Nicholas; Kaxiras, Efthimios
- Solid State Communications, Vol. 121, Issue 5
A predictive mechanism for dynamic strain ageing in aluminium–magnesium alloys
journal, October 2006
- Curtin, William A.; Olmsted, David L.; Hector, Louis G.
- Nature Materials, Vol. 5, Issue 11
Discrete dislocation analysis of size effects in thin films
journal, May 2003
- Nicola, Lucia; Van der Giessen, Erik; Needleman, Alan
- Journal of Applied Physics, Vol. 93, Issue 10
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
A finite-temperature dynamic coupled atomistic/discrete dislocation method
journal, September 2005
- Qu, S.; Shastry, V.; Curtin, W. A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 7
First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
journal, October 2010
- Yasi, Joseph A.; Hector, Louis G.; Trinkle, Dallas R.
- Acta Materialia, Vol. 58, Issue 17
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study
journal, August 2014
- Yadav, S. K.; Ramprasad, R.; Misra, A.
- Acta Materialia, Vol. 74
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
journal, March 2016
- Mi, Wenhui; Shao, Xuecheng; Su, Chuanxun
- Computer Physics Communications, Vol. 200
An Equilibrium Theory of Dislocation Continua
journal, December 1993
- Head, A. K.; Howison, S. D.; Ockendon, J. R.
- SIAM Review, Vol. 35, Issue 4
The Self-Energy of Dislocation Configurations Made up of Straight Segments
journal, January 1967
- de Wit, R.
- physica status solidi (b), Vol. 20, Issue 2
First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
journal, October 2010
- Yasi, Joseph A.; Hector, Louis G.; Trinkle, Dallas R.
- Acta Materialia, Vol. 58, Issue 17
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
journal, June 2013
- Ventelon, Lisa; Willaime, F.; Clouet, E.
- Acta Materialia, Vol. 61, Issue 11
Atomistically informed dislocation dynamics in fcc crystals
journal, March 2008
- Martínez, E.; Marian, J.; Arsenlis, A.
- Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 3
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
journal, March 2015
- Iyer, Mrinal; Radhakrishnan, Balachandran; Gavini, Vikram
- Journal of the Mechanics and Physics of Solids, Vol. 76
Atomistically determined phase-field modeling of dislocation dissociation, stacking fault formation, dislocation slip, and reactions in fcc systems
journal, April 2015
- Rezaei Mianroodi, Jaber; Svendsen, Bob
- Journal of the Mechanics and Physics of Solids, Vol. 77
A sublinear-scaling approach to density-functional-theory analysis of crystal defects
journal, October 2016
- Ponga, M.; Bhattacharya, K.; Ortiz, M.
- Journal of the Mechanics and Physics of Solids, Vol. 95
Modeling the evolution of crystallographic dislocation density in crystal plasticity
journal, September 2002
- Arsenlis, Athanasios; Parks, David M.
- Journal of the Mechanics and Physics of Solids, Vol. 50, Issue 9
Discrete dislocation and continuum descriptions of plastic flow
journal, July 2001
- Needleman, A.; Van der Giessen, E.
- Materials Science and Engineering: A, Vol. 309-310
Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective
journal, March 2015
- Tsuru, T.; Chrzan, D. C.
- Scientific Reports, Vol. 5, Issue 1
Non-singular descriptions of dislocation cores: a hybridab initiocontinuum approach
journal, August 2007
- Banerjee, S.; Ghoniem, N.; Lu, G.
- Philosophical Magazine, Vol. 87, Issue 27
A pseudopotential total energy study of impurity-promoted intergranular embrittlement
journal, January 1990
- Goodwin, L.; Needs, R. J.; Heine, V.
- Journal of Physics: Condensed Matter, Vol. 2, Issue 2
Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy
journal, May 2004
- Liu, Xiang-Yang; Ercolessi, Furio; Adams, James B.
- Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999
- Mishin, Y.; Farkas, D.; Mehl, M. J.
- Physical Review B, Vol. 59, Issue 5
Vacancy clustering and prismatic dislocation loop formation in aluminum
journal, November 2007
- Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael
- Physical Review B, Vol. 76, Issue 18
Theoretical study of pressure effect on the dislocation core properties in semiconductors
journal, January 2009
- Pizzagalli, L.; Demenet, J. -L.; Rabier, J.
- Physical Review B, Vol. 79, Issue 4
Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
journal, January 2014
- Dezerald, L.; Ventelon, Lisa; Clouet, E.
- Physical Review B, Vol. 89, Issue 2
Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
journal, September 2014
- Motamarri, Phani; Gavini, Vikram
- Physical Review B, Vol. 90, Issue 11
Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics
journal, July 2015
- Das, Sambit; Iyer, Mrinal; Gavini, Vikram
- Physical Review B, Vol. 92, Issue 1
Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
journal, January 2017
- Motamarri, Phani; Gavini, Vikram; Bhattacharya, Kaushik
- Physical Review B, Vol. 95, Issue 3
Linear scaling electronic structure methods
journal, July 1999
- Goedecker, Stefan
- Reviews of Modern Physics, Vol. 71, Issue 4
The Chemistry of Deformation: How Solutes Soften Pure Metals
journal, December 2005
- Trinkle, D. R.
- Science, Vol. 310, Issue 5754
Simulations of Dislocation Structure and Response
journal, March 2014
- LeSar, Richard
- Annual Review of Condensed Matter Physics, Vol. 5, Issue 1
Works referencing / citing this record:
A computational approach towards modelling dislocation transmission across phase boundary
text, January 2018
- Bormann, F.; Peerlings, R. H. J.; Geers, M. G. D.
- arXiv