Predicting phase behavior of grain boundaries with evolutionary search and machine learning

Zhu, Qiang; Samanta, Amit; Li, Bingxi; Rudd, Robert E.; Frolov, Timofey

doi:10.1038/s41467-018-02937-2

Title: Predicting phase behavior of grain boundaries with evolutionary search and machine learning

Journal Article · 01 February 2018 · Nature Communications

DOI: https://doi.org/10.1038/s41467-018-02937-2 · OSTI ID:1466176

^[1]; Samanta, Amit ^[2];

^[3]; Rudd, Robert E. ^[2]; Frolov, Timofey ^[2]

Univ. of Nevada, Las Vegas, NV (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Davis, CA (United States)

The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in the exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that can predict interface structure. Here we develop a computational tool based on evolutionary algorithms that performs efficient grand-canonical grain boundary structure search and we design a clustering analysis that automatically identifies different grain boundary phases. Its application to a model system of symmetric tilt boundaries in Cu uncovers an unexpected rich polymorphism in the grain boundary structures. We find new ground and metastable states by exploring structures with different atomic densities. Our results demonstrate that the grain boundaries within the entire misorientation range have multiple phases and exhibit structural transitions, suggesting that phase behavior of interfaces is likely a general phenomenon.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; NA0001982

OSTI ID:: 1466176

Report Number(s):: LLNL-JRNL-735504; 887780

Journal Information:: Nature Communications, Vol. 9, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 137 works

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References (100)

Segregation-induced phase transformations in grain boundaries Frolov, T.; Asta, M.; Mishin, Y. Physical Review B, Vol. 92, Issue 2 https://doi.org/10.1103/PhysRevB.92.020103	journal	July 2015
Accurate determination of crystal structures based on averaged local bond order parameters Lechner, Wolfgang; Dellago, Christoph The Journal of Chemical Physics, Vol. 129, Issue 11 https://doi.org/10.1063/1.2977970	journal	September 2008
Atomic Structure of Symmetric Tilt Grain Boundaries in NiO Merkle, K. L.; Smith, David J. Physical Review Letters, Vol. 59, Issue 25 https://doi.org/10.1103/PhysRevLett.59.2887	journal	December 1987
Diffusion and segregation of silver in copper Σ 5(310) grain boundary Divinski, Sergiy V.; Edelhoff, Henning; Prokofjev, Sergei Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144104	journal	April 2012
Nonequilibrium free-energy calculation of solids using LAMMPS Freitas, Rodrigo; Asta, Mark; de Koning, Maurice Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.10.050	journal	February 2016
The role of grain boundary energy in grain boundary complexion transitions Rohrer, Gregory S. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.03.001	journal	October 2016
Diffuse interface model for structural transitions of grain boundaries Tang, Ming; Carter, W. Craig; Cannon, Rowland M. Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/PhysRevB.73.024102	journal	January 2006
New developments in evolutionary structure prediction algorithm USPEX Lyakhov, Andriy O.; Oganov, Artem R.; Stokes, Harold T. Computer Physics Communications, Vol. 184, Issue 4 https://doi.org/10.1016/j.cpc.2012.12.009	journal	April 2013
Singular Grain Boundaries in Alumina and Their Roughening Transition Park, Chan Woo; Yoon, Duk Yong; Blendell, John E. Journal of the American Ceramic Society, Vol. 86, Issue 4 https://doi.org/10.1111/j.1151-2916.2003.tb03347.x	journal	April 2003
Grain Boundary Transitions in Binary Alloys Tang, Ming; Carter, W. Craig; Cannon, Rowland M. Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevLett.97.075502	journal	August 2006
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The relation between grain-boundary structure and sliding resistance Hoagland, R. G.; Kurtz, R. J. Philosophical Magazine A, Vol. 82, Issue 6 https://doi.org/10.1080/01418610208240018	journal	April 2002
Generalized evolutionary metadynamics for sampling the energy landscapes and its applications Zhu, Qiang; Oganov, Artem R.; Lyakhov, Andriy O. Physical Review B, Vol. 92, Issue 2 https://doi.org/10.1103/PhysRevB.92.024106	journal	July 2015
Layering transitions at grain boundaries Rickman, J. M.; Luo, J. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.04.003	journal	October 2016
A genetic algorithm for predicting the structures of interfaces in multicomponent systems Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin Nature Materials, Vol. 9, Issue 5 https://doi.org/10.1038/nmat2712	journal	February 2010
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A. Physical Review B, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevB.63.224106	journal	May 2001
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
Report on the sixth blind test of organic crystal structure prediction methods Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 4 https://doi.org/10.1107/S2052520616007447	journal	August 2016
Simulated quenching to the zero‐temperature limit of the grand‐canonical ensemble Phillpot, S. R.; Rickman, J. M. The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463053	journal	August 1992
Interface Structure Prediction from First-Principles Zhao, Xin; Shu, Qiang; Nguyen, Manh Cuong The Journal of Physical Chemistry C, Vol. 118, Issue 18 https://doi.org/10.1021/jp5010852	journal	April 2014
How Evolutionary Crystal Structure Prediction Works—and Why Oganov, Artem R.; Lyakhov, Andriy O.; Valle, Mario Accounts of Chemical Research, Vol. 44, Issue 3 https://doi.org/10.1021/ar1001318	journal	March 2011
On the structure of twist grain boundaries in ionic oxides Tasker, P. W.; Duffy, D. M. Philosophical Magazine A, Vol. 47, Issue 6 https://doi.org/10.1080/01418618308243118	journal	June 1983
On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries Sutton, A. P.; Vitek, V. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 309, Issue 1506 https://doi.org/10.1098/rsta.1983.0020	journal	March 1983
The Phase Behavior of Interfaces Harmer, M. P. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1204204	journal	April 2011
Are the Structures of Twist Grain Boundaries in Silicon Ordered at 0 K? von Alfthan, S.; Haynes, P. D.; Kaski, K. Physical Review Letters, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRevLett.96.055505	journal	February 2006
How to predict very large and complex crystal structures Lyakhov, Andriy O.; Oganov, Artem R.; Valle, Mario Computer Physics Communications, Vol. 181, Issue 9 https://doi.org/10.1016/j.cpc.2010.06.007	journal	September 2010
Grain boundary complexions Cantwell, Patrick R.; Tang, Ming; Dillon, Shen J. Acta Materialia, Vol. 62 https://doi.org/10.1016/j.actamat.2013.07.037	journal	January 2014
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory Frolov, T.; Mishin, Y. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224106	journal	June 2012
Grain-boundary layering transitions in a model bicrystal Rickman, J. M.; Chan, H. M.; Harmer, M. P. Surface Science, Vol. 618 https://doi.org/10.1016/j.susc.2013.09.004	journal	December 2013
Complexion: A new concept for kinetic engineering in materials science Dillon, Shen J.; Tang, Ming; Carter, W. Craig Acta Materialia, Vol. 55, Issue 18 https://doi.org/10.1016/j.actamat.2007.07.029	journal	October 2007
Multiple grain boundary transitions in ceramics: A case study of alumina Dillon, S.; Harmer, M. Acta Materialia, Vol. 55, Issue 15 https://doi.org/10.1016/j.actamat.2007.04.051	journal	September 2007
Evolutionary method for predicting surface reconstructions with variable stoichiometry Zhu, Qiang; Li, Li; Oganov, Artem R. Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevB.87.195317	journal	May 2013
First-principles study of bismuth films at transition-metal grain boundaries Gao, Qin; Widom, Michael Physical Review B, Vol. 90, Issue 14 https://doi.org/10.1103/PhysRevB.90.144102	journal	October 2014
Bond-orientational order in liquids and glasses Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco Physical Review B, Vol. 28, Issue 2 https://doi.org/10.1103/PhysRevB.28.784	journal	July 1983
The Role of a Bilayer Interfacial Phase on Liquid Metal Embrittlement Luo, J.; Cheng, H.; Asl, K. M. Science, Vol. 333, Issue 6050 https://doi.org/10.1126/science.1208774	journal	September 2011
Temperature dependence of the surface free energy and surface stress: An atomistic calculation for Cu(110) Frolov, T.; Mishin, Y. Physical Review B, Vol. 79, Issue 4 https://doi.org/10.1103/PhysRevB.79.045430	journal	January 2009
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. Physical Review Letters, Vol. 112, Issue 8 https://doi.org/10.1103/PhysRevLett.112.085502	journal	February 2014
Grain-boundary layering transitions and phonon engineering Rickman, J. M.; Harmer, M. P.; Chan, H. M. Surface Science, Vol. 651 https://doi.org/10.1016/j.susc.2016.03.005	journal	September 2016
Linear complexions: Confined chemical and structural states at dislocations Kuzmina, M.; Herbig, M.; Ponge, D. Science, Vol. 349, Issue 6252 https://doi.org/10.1126/science.aab2633	journal	September 2015
Predicting polymeric crystal structures by evolutionary algorithms Zhu, Qiang; Sharma, Vinit; Oganov, Artem R. The Journal of Chemical Physics, Vol. 141, Issue 15 https://doi.org/10.1063/1.4897337	journal	October 2014
The mechanism of crystal deformation Kaplan, W. D. Science, Vol. 349, Issue 6252 https://doi.org/10.1126/science.aac9623	journal	September 2015
Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries Frolov, T.; Divinski, S. V.; Asta, M. Physical Review Letters, Vol. 110, Issue 25 https://doi.org/10.1103/PhysRevLett.110.255502	journal	June 2013
Exploring the free energy surface using ab initio molecular dynamics Samanta, Amit; Morales, Miguel A.; Schwegler, Eric The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4945653	journal	April 2016
Clustering by fast search and find of density peaks Rodriguez, A.; Laio, A. Science, Vol. 344, Issue 6191 https://doi.org/10.1126/science.1242072	journal	June 2014
Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation Glensk, A.; Grabowski, B.; Hickel, T. Physical Review Letters, Vol. 114, Issue 19 https://doi.org/10.1103/PhysRevLett.114.195901	journal	May 2015
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
Finding the low-energy structures of Si[001] symmetric tilted grain boundaries with a genetic algorithm Zhang, Jian; Wang, Cai-Zhuang; Ho, Kai-Ming Physical Review B, Vol. 80, Issue 17 https://doi.org/10.1103/PhysRevB.80.174102	journal	November 2009
Phase transformations at interfaces: Observations from atomistic modeling Frolov, T.; Asta, M.; Mishin, Y. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.05.003	journal	October 2016
Predicting interface structures: From SrTiO 3 to graphene Schusteritsch, Georg; Pickard, Chris J. Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035424	journal	July 2014
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
Origin of Solid-State Activated Sintering in Bi2O3-Doped ZnO Luo, Jian; Wang, Haifeng; Chiang, Yet-Ming Journal of the American Ceramic Society, Vol. 82, Issue 4 https://doi.org/10.1111/j.1151-2916.1999.tb01853.x	journal	April 1999
Nanometer-Thick Equilibrium Films: The Interface Between Thermodynamics and Atomistics Baram, M.; Chatain, D.; Kaplan, W. D. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1201596	journal	April 2011
Simulation of solids at nonzero temperatures in the grand-canonical ensemble Phillpot, S. R. Physical Review B, Vol. 49, Issue 11 https://doi.org/10.1103/PhysRevB.49.7639	journal	March 1994
The importance of grain boundary complexions in affecting physical properties of polycrystals Dillon, Shen J.; Tai, Kaiping; Chen, Song Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.06.003	journal	October 2016
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface Freitas, Rodrigo; Frolov, Timofey; Asta, Mark Physical Review B, Vol. 95, Issue 15 https://doi.org/10.1103/PhysRevB.95.155444	journal	April 2017
Non-Arrhenius behavior of grain growth in strontium titanate: New evidence for a structural transition of grain boundaries Rheinheimer, Wolfgang; Hoffmann, Michael J. Scripta Materialia, Vol. 101 https://doi.org/10.1016/j.scriptamat.2015.01.021	journal	May 2015
Dislocation-Pairing Transitions in Hot Grain Boundaries Olmsted, David L.; Buta, Dorel; Adland, Ari Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.046101	journal	January 2011
Grain boundaries in ionic crystals Duffy, D. M. Journal of Physics C: Solid State Physics, Vol. 19, Issue 23 https://doi.org/10.1088/0022-3719/19/23/005	journal	August 1986
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
First-principles study of bismuth films at transition-metal grain boundaries Gao, Qin; Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6506801	text	January 2013
Nonequilibrium free-energy calculation of solids using LAMMPS Freitas, Rodrigo; Asta, Mark; de Koning, Maurice arXiv https://doi.org/10.48550/arxiv.2201.04622	text	January 2022
First-principles study of bismuth films at transition-metal grain boundaries Gao, Qin; Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6506801.v1	text	January 2013
Accurate determination of crystal structures based on averaged local bond order parameters Lechner, Wolfgang; Dellago, Christoph arXiv https://doi.org/10.48550/arxiv.0806.3345	text	January 2008
Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry Zhu, Qiang; Li, Li; Oganov, Artem R. arXiv https://doi.org/10.48550/arxiv.1301.5879	text	January 2013
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory Frolov, T.; Mishin, Y. arXiv https://doi.org/10.48550/arxiv.1304.0144	text	January 2013
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. arXiv https://doi.org/10.48550/arxiv.1309.2596	text	January 2013
Predicting Polymeric Crystal Structures by Evolutionary Algorithms Zhu, Qiang; Sharma, Vinit; Oganov, Artem R. arXiv https://doi.org/10.48550/arxiv.1406.1495	text	January 2014
Predicting interface structures: From SrTiO$_3$ to graphene Schusteritsch, Georg; Pickard, Chris J. arXiv https://doi.org/10.48550/arxiv.1407.2153	text	January 2014
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface Freitas, Rodrigo; Frolov, Timofey; Asta, Mark arXiv https://doi.org/10.48550/arxiv.1701.07413	text	January 2017
Multiple grain boundary transitions in ceramics: A case study of alumina Dillon, S.; Harmer, M. Acta Materialia, Vol. 55, Issue 15 https://doi.org/10.1016/j.actamat.2007.04.051	journal	September 2007
Complexion: A new concept for kinetic engineering in materials science Dillon, Shen J.; Tang, Ming; Carter, W. Craig Acta Materialia, Vol. 55, Issue 18 https://doi.org/10.1016/j.actamat.2007.07.029	journal	October 2007
Nonequilibrium free-energy calculation of solids using LAMMPS Freitas, Rodrigo; Asta, Mark; de Koning, Maurice Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.10.050	journal	February 2016
The role of grain boundary energy in grain boundary complexion transitions Rohrer, Gregory S. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.03.001	journal	October 2016
Layering transitions at grain boundaries Rickman, J. M.; Luo, J. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.04.003	journal	October 2016
Phase transformations at interfaces: Observations from atomistic modeling Frolov, T.; Asta, M.; Mishin, Y. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.05.003	journal	October 2016
How to predict very large and complex crystal structures Lyakhov, Andriy O.; Oganov, Artem R.; Valle, Mario Computer Physics Communications, Vol. 181, Issue 9 https://doi.org/10.1016/j.cpc.2010.06.007	journal	September 2010
Non-Arrhenius behavior of grain growth in strontium titanate: New evidence for a structural transition of grain boundaries Rheinheimer, Wolfgang; Hoffmann, Michael J. Scripta Materialia, Vol. 101 https://doi.org/10.1016/j.scriptamat.2015.01.021	journal	May 2015
Grain-boundary layering transitions and phonon engineering Rickman, J. M.; Harmer, M. P.; Chan, H. M. Surface Science, Vol. 651 https://doi.org/10.1016/j.susc.2016.03.005	journal	September 2016
How Evolutionary Crystal Structure Prediction Works—and Why Oganov, Artem R.; Lyakhov, Andriy O.; Valle, Mario Accounts of Chemical Research, Vol. 44, Issue 3 https://doi.org/10.1021/ar1001318	journal	March 2011
Interface Structure Prediction from First-Principles Zhao, Xin; Shu, Qiang; Nguyen, Manh Cuong The Journal of Physical Chemistry C, Vol. 118, Issue 18 https://doi.org/10.1021/jp5010852	journal	April 2014
Polymorphism of dislocation core structures at the atomic scale Wang, Zhongchang; Saito, Mitsuhiro; McKenna, Keith P. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4239	journal	January 2014
A genetic algorithm for predicting the structures of interfaces in multicomponent systems Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin Nature Materials, Vol. 9, Issue 5 https://doi.org/10.1038/nmat2712	journal	February 2010
Strain-induced room-temperature ferroelectricity in SrTiO3 membranes Xu, Ruijuan; Huang, Jiawei; Barnard, Edward S. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16912-3	journal	June 2020
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
Simulated quenching to the zero‐temperature limit of the grand‐canonical ensemble Phillpot, S. R.; Rickman, J. M. The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463053	journal	August 1992
Predicting polymeric crystal structures by evolutionary algorithms Zhu, Qiang; Sharma, Vinit; Oganov, Artem R. The Journal of Chemical Physics, Vol. 141, Issue 15 https://doi.org/10.1063/1.4897337	journal	October 2014
Exploring the free energy surface using ab initio molecular dynamics Samanta, Amit; Morales, Miguel A.; Schwegler, Eric The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4945653	journal	April 2016
The relation between grain-boundary structure and sliding resistance Hoagland, R. G.; Kurtz, R. J. Philosophical Magazine A, Vol. 82, Issue 6 https://doi.org/10.1080/01418610208240018	journal	April 2002
On the structure of twist grain boundaries in ionic oxides Tasker, P. W.; Duffy, D. M. Philosophical Magazine A, Vol. 47, Issue 6 https://doi.org/10.1080/01418618308243118	journal	June 1983
Grain boundaries in ionic crystals Duffy, D. M. Journal of Physics C: Solid State Physics, Vol. 19, Issue 23 https://doi.org/10.1088/0022-3719/19/23/005	journal	August 1986
On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries Sutton, A. P.; Vitek, V. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 309, Issue 1506 https://doi.org/10.1098/rsta.1983.0020	journal	March 1983
Singular Grain Boundaries in Alumina and Their Roughening Transition Park, Chan Woo; Yoon, Duk Yong; Blendell, John E. Journal of the American Ceramic Society, Vol. 86, Issue 4 https://doi.org/10.1111/j.1151-2916.2003.tb03347.x	journal	April 2003
Nanometer-Thick Equilibrium Films: The Interface Between Thermodynamics and Atomistics Baram, M.; Chatain, D.; Kaplan, W. D. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1201596	journal	April 2011
Clustering by fast search and find of density peaks Rodriguez, A.; Laio, A. Science, Vol. 344, Issue 6191 https://doi.org/10.1126/science.1242072	journal	June 2014
Linear complexions: Confined chemical and structural states at dislocations Kuzmina, M.; Herbig, M.; Ponge, D. Science, Vol. 349, Issue 6252 https://doi.org/10.1126/science.aab2633	journal	September 2015
The mechanism of crystal deformation Kaplan, W. D. Science, Vol. 349, Issue 6252 https://doi.org/10.1126/science.aac9623	journal	September 2015
First-principles study of bismuth films at transition-metal grain boundaries Gao, Qin; Widom, Michael Carnegie Mellon University https://doi.org/10.1184/r1/6506801.v1	text	January 2013
Accurate determination of crystal structures based on averaged local bond order parameters Lechner, Wolfgang; Dellago, Christoph arXiv https://doi.org/10.48550/arxiv.0806.3345	text	January 2008
Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry Zhu, Qiang; Li, Li; Oganov, Artem R. arXiv https://doi.org/10.48550/arxiv.1301.5879	text	January 2013
High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening Qu, Jingyu; Zageceta, David; Zhang, Weiwei arXiv https://doi.org/10.48550/arxiv.1909.04195	preprint	January 2019

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Title: Predicting phase behavior of grain boundaries with evolutionary search and machine learning

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