Free energy of grain boundary phases: Atomistic calculations for grain boundary in Cu
Abstract
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the Σ5 (310) [001] symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than 0.5, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. Lastly, the calculation of GB free energies complements currently available 0 K GB structure search methods, making feasible the characterization of GB phase diagrams.
- Authors:
-
- Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- OSTI Identifier:
- 1477156
- Alternate Identifier(s):
- OSTI ID: 1469261
- Report Number(s):
- LLNL-JRNL-754459
Journal ID: ISSN 2475-9953; PRMHAR; 941097
- Grant/Contract Number:
- AC52-07NA27344; DMR-1507033
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 9; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
Citation Formats
Freitas, Rodrigo, Rudd, Robert E., Asta, Mark, and Frolov, Timofey. Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.093603.
Freitas, Rodrigo, Rudd, Robert E., Asta, Mark, & Frolov, Timofey. Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu. United States. https://doi.org/10.1103/PhysRevMaterials.2.093603
Freitas, Rodrigo, Rudd, Robert E., Asta, Mark, and Frolov, Timofey. Sat .
"Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu". United States. https://doi.org/10.1103/PhysRevMaterials.2.093603. https://www.osti.gov/servlets/purl/1477156.
@article{osti_1477156,
title = {Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu},
author = {Freitas, Rodrigo and Rudd, Robert E. and Asta, Mark and Frolov, Timofey},
abstractNote = {Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the Σ5 (310) [001] symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than 0.5, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. Lastly, the calculation of GB free energies complements currently available 0 K GB structure search methods, making feasible the characterization of GB phase diagrams.},
doi = {10.1103/PhysRevMaterials.2.093603},
journal = {Physical Review Materials},
number = 9,
volume = 2,
place = {United States},
year = {Sat Sep 01 00:00:00 EDT 2018},
month = {Sat Sep 01 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 24 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Segregation-induced phase transformations in grain boundaries
journal, July 2015
- Frolov, T.; Asta, M.; Mishin, Y.
- Physical Review B, Vol. 92, Issue 2
Atomic Structure of Symmetric Tilt Grain Boundaries in NiO
journal, December 1987
- Merkle, K. L.; Smith, David J.
- Physical Review Letters, Vol. 59, Issue 25
A General Structure for Coincidence Twist Grain Boundaries in Rock-Salt-Structured Oxides
journal, September 1984
- Duffy, Dorothy M.; Tasker, Philip W.
- Journal of the American Ceramic Society, Vol. 67, Issue 9
Size effect on melting temperatures of alumina nanocrystals: Molecular dynamics simulations and thermodynamic modeling
journal, April 2018
- Joshi, Nikhil; Mathur, Nilkumar; Mane, Tejas
- Computational Materials Science, Vol. 145
Diffusion and segregation of silver in copper 5(310) grain boundary
journal, April 2012
- Divinski, Sergiy V.; Edelhoff, Henning; Prokofjev, Sergei
- Physical Review B, Vol. 85, Issue 14
Nonequilibrium free-energy calculation of solids using LAMMPS
journal, February 2016
- Freitas, Rodrigo; Asta, Mark; de Koning, Maurice
- Computational Materials Science, Vol. 112
Introduction to Lattice Dynamics
book, February 2010
- Dove, Martin T.
- Cambridge Topics in Mineral Physics and Chemistry
Dynamic simulation of structural phase transitions in magnetic iron
journal, September 2017
- Ma, Pui-Wai; Dudarev, S. L.; Wróbel, Jan S.
- Physical Review B, Vol. 96, Issue 9
Diffuse interface model for structural transitions of grain boundaries
journal, January 2006
- Tang, Ming; Carter, W. Craig; Cannon, Rowland M.
- Physical Review B, Vol. 73, Issue 2
Grain Boundary Transitions in Binary Alloys
journal, August 2006
- Tang, Ming; Carter, W. Craig; Cannon, Rowland M.
- Physical Review Letters, Vol. 97, Issue 7
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Layering transitions at grain boundaries
journal, October 2016
- Rickman, J. M.; Luo, J.
- Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5
Grain boundary phases in bcc metals
journal, January 2018
- Frolov, T.; Setyawan, W.; Kurtz, R. J.
- Nanoscale, Vol. 10, Issue 17
Free energies of interfaces from quasi-harmonic theory: A critical appraisal
journal, January 1994
- Hairie, A.; Hairie, F.; Lebouvier, B.
- Interface Science, Vol. 2, Issue 1
Tracer diffusion of Au and Cu in a series of near Σ=5 (310)[001] symmetrical Cu tilt grain boundaries
journal, January 1999
- Budke, E.; Surholt, T.; Prokofjev, S. I.
- Acta Materialia, Vol. 47, Issue 2
A genetic algorithm for predicting the structures of interfaces in multicomponent systems
journal, February 2010
- Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin
- Nature Materials, Vol. 9, Issue 5
Hydrogen segregation to inclined twin grain boundaries in nickel
journal, August 2016
- O’Brien, Christopher J.; Foiles, Stephen M.
- Philosophical Magazine, Vol. 96, Issue 26
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001
- Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A.
- Physical Review B, Vol. 63, Issue 22
New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
journal, October 1984
- Frenkel, Daan; Ladd, Anthony J. C.
- The Journal of Chemical Physics, Vol. 81, Issue 7
Simulated quenching to the zero‐temperature limit of the grand‐canonical ensemble
journal, August 1992
- Phillpot, S. R.; Rickman, J. M.
- The Journal of Chemical Physics, Vol. 97, Issue 4
Temperature dependence of grain boundary free energy and elastic constants
journal, March 2010
- Foiles, Stephen M.
- Scripta Materialia, Vol. 62, Issue 5
Thermodynamic and structural properties of [001] twist boundaries in gold
journal, May 1991
- Najafabadi, R.; Srolovitz, D. J.; LeSar, R.
- Journal of Materials Research, Vol. 6, Issue 5
On the structure of twist grain boundaries in ionic oxides
journal, June 1983
- Tasker, P. W.; Duffy, D. M.
- Philosophical Magazine A, Vol. 47, Issue 6
Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries
journal, June 2012
- Frolov, T.; Mishin, Y.
- Physical Review B, Vol. 85, Issue 22
Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects
journal, October 2018
- Frolov, Timofey; Zhu, Qiang; Oppelstrup, Tomas
- Acta Materialia, Vol. 159
Direct dynamical calculation of entropy and free energy by adiabatic switching
journal, December 1990
- Watanabe, Masakatsu; Reinhardt, William P.
- Physical Review Letters, Vol. 65, Issue 26
Grain boundary complexions
journal, January 2014
- Cantwell, Patrick R.; Tang, Ming; Dillon, Shen J.
- Acta Materialia, Vol. 62
Phases, phase equilibria, and phase rules in low-dimensional systems
journal, July 2015
- Frolov, T.; Mishin, Y.
- The Journal of Chemical Physics, Vol. 143, Issue 4
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
journal, June 2012
- Frolov, T.; Mishin, Y.
- Physical Review B, Vol. 85, Issue 22
Grain-boundary layering transitions in a model bicrystal
journal, December 2013
- Rickman, J. M.; Chan, H. M.; Harmer, M. P.
- Surface Science, Vol. 618
Phonons in nanocrystalline
journal, January 1998
- Frase, H.; Fultz, B.; Robertson, J. L.
- Physical Review B, Vol. 57, Issue 2
Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010
- Mishin, Y.; Asta, M.; Li, Ju
- Acta Materialia, Vol. 58, Issue 4
Multiple grain boundary transitions in ceramics: A case study of alumina
journal, September 2007
- Dillon, S.; Harmer, M.
- Acta Materialia, Vol. 55, Issue 15
Molecular dynamics investigation of the crystal–fluid interface. VI. Excess surface free energies of crystal–liquid systems
journal, May 1986
- Broughton, J. Q.; Gilmer, G. H.
- The Journal of Chemical Physics, Vol. 84, Issue 10
A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe–20Cr alloy
journal, February 2012
- Toda-Caraballo, I.; Bristowe, P. D.; Capdevila, C.
- Acta Materialia, Vol. 60, Issue 3
Evaluation of harmonic methods for calculating the free energy of defects in solids
journal, June 1994
- Foiles, Stephen M.
- Physical Review B, Vol. 49, Issue 21
Temperature dependence of the surface free energy and surface stress: An atomistic calculation for Cu(110)
journal, January 2009
- Frolov, T.; Mishin, Y.
- Physical Review B, Vol. 79, Issue 4
Grain-boundary layering transitions and phonon engineering
journal, September 2016
- Rickman, J. M.; Harmer, M. P.; Chan, H. M.
- Surface Science, Vol. 651
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
journal, February 2018
- Zhu, Qiang; Samanta, Amit; Li, Bingxi
- Nature Communications, Vol. 9, Issue 1
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984
- Daw, Murray S.; Baskes, M. I.
- Physical Review B, Vol. 29, Issue 12
Molecular dynamics simulations of temperature-induced structural transitions at twist boundaries in silicon
journal, December 2007
- von Alfthan, S.; Kaski, K.; Sutton, A. P.
- Physical Review B, Vol. 76, Issue 24
On the multiplicity of structures and grain boundaries
journal, February 1983
- Vitek, V.; Sutton, A. P.
- Scripta Metallurgica, Vol. 17, Issue 2
Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries
journal, June 2013
- Frolov, T.; Divinski, S. V.; Asta, M.
- Physical Review Letters, Vol. 110, Issue 25
Thermodynamic Criteria for Grain-Boundary Melting: A Molecular-Dynamics Study
journal, June 1986
- Broughton, J. Q.; Gilmer, G. H.
- Physical Review Letters, Vol. 56, Issue 25
Einstein crystal as a reference system in free energy estimation using adiabatic switching
journal, January 1996
- de Koning, M.; Antonelli, A.
- Physical Review E, Vol. 53, Issue 1
A dislocation model for the structure of [001] twist boundaries in ionic oxides
journal, January 1986
- Duffy, D. M.; Tasker, P. W.
- Philosophical Magazine A, Vol. 53, Issue 1
Structural phase transformations in metallic grain boundaries
journal, May 2013
- Frolov, Timofey; Olmsted, David L.; Asta, Mark
- Nature Communications, Vol. 4, Issue 1
Phase transformations at interfaces: Observations from atomistic modeling
journal, October 2016
- Frolov, T.; Asta, M.; Mishin, Y.
- Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5
Size-dependent evolution of the atomic vibrational density of states and thermodynamic properties of isolated Fe nanoparticles
journal, October 2012
- Roldan Cuenya, B.; Ono, L. K.; Croy, J. R.
- Physical Review B, Vol. 86, Issue 16
Simulation of solids at nonzero temperatures in the grand-canonical ensemble
journal, March 1994
- Phillpot, S. R.
- Physical Review B, Vol. 49, Issue 11
The importance of grain boundary complexions in affecting physical properties of polycrystals
journal, October 2016
- Dillon, Shen J.; Tai, Kaiping; Chen, Song
- Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
journal, April 2017
- Freitas, Rodrigo; Frolov, Timofey; Asta, Mark
- Physical Review B, Vol. 95, Issue 15
Dislocation-Pairing Transitions in Hot Grain Boundaries
journal, January 2011
- Olmsted, David L.; Buta, Dorel; Adland, Ari
- Physical Review Letters, Vol. 106, Issue 4
Grain boundaries in ionic crystals
journal, August 1986
- Duffy, D. M.
- Journal of Physics C: Solid State Physics, Vol. 19, Issue 23
Introduction to lattice dynamics
journal, July 1994
- Stoica, T.
- Materials Research Bulletin, Vol. 29, Issue 7
Computer Simulation of Liquids
journal, October 1988
- P., S.; J., K.
- Journal of Molecular Liquids, Vol. 38, Issue 3-4
Introduction to lattice dynamics
journal, August 1994
- Belonoshko, Anatoly B.
- Earth-Science Reviews, Vol. 36, Issue 3-4
Nonequilibrium free-energy calculation of solids using LAMMPS
text, January 2022
- Freitas, Rodrigo; Asta, Mark; de Koning, Maurice
- arXiv
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
text, January 2013
- Frolov, T.; Mishin, Y.
- arXiv
Phases, phase equilibria and phase rules in low-dimensional systems
preprint, January 2015
- Frolov, Timofey; Mishin, Yuri
- arXiv
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
text, January 2017
- Freitas, Rodrigo; Frolov, Timofey; Asta, Mark
- arXiv
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
text, January 2017
- Zhu, Qiang; Samanta, Amit; Li, Bingxi
- arXiv
Grain boundary phases in bcc metals
preprint, January 2017
- Frolov, T.; Setyawan, W.; Kurtz, R. J.
- arXiv
Works referencing / citing this record:
Observations of grain-boundary phase transformations in an elemental metal
journal, March 2020
- Meiners, Thorsten; Frolov, Timofey; Rudd, Robert E.
- Nature, Vol. 579, Issue 7799