Grain boundary phases in bcc metals

Frolov, T.; Setyawan, W.; Kurtz, R. J.; Marian, J.; Oganov, A. R.; Rudd, R. E.; Zhu, Q.

doi:10.1039/C8NR00271A

Title: Grain boundary phases in bcc metals

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Nanoscale

DOI:https://doi.org/10.1039/C8NR00271A· OSTI ID:1439659

^[1];

^[2];

^[3];

^[4];

^[1];

^[5]

Lawrence Livermore National Laboratory; Livermore; USA
Pacific Northwest National Laboratory; Richland; USA
Department of Materials Science and Engineering; University of California Los Angeles; Los Angeles; USA
Stony Brook University; Stony Brook; USA
Department of Physics and Astronomy; High Pressure Science and Engineering Center; University of Nevada; Las Vegas; USA

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the - surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of high-angle symmetric tilt boundary in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use MD simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different GB phases. The new ground state is confirmed by first-principles calculations.Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

Cite

Export

Save

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1439659

Report Number(s):: PNNL-SA-130828; NANOHL; AT2030110

Journal Information:: Nanoscale, Vol. 10, Issue 17; ISSN 2040-3364

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (91)

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
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Strengthening Materials by Engineering Coherent Internal Boundaries at the Nanoscale Lu, K.; Lu, L.; Suresh, S. Science, Vol. 324, Issue 5925 https://doi.org/10.1126/science.1159610	journal	April 2009
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
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
A General Structure for Coincidence Twist Grain Boundaries in Rock-Salt-Structured Oxides Duffy, Dorothy M.; Tasker, Philip W. Journal of the American Ceramic Society, Vol. 67, Issue 9 https://doi.org/10.1111/j.1151-2916.1984.tb19611.x	journal	September 1984
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
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission Bai, X. M.; Voter, A. F.; Hoagland, R. G. Science, Vol. 327, Issue 5973 https://doi.org/10.1126/science.1183723	journal	March 2010
Atomic structure of the Σ5 (310)/[001] symmetric tilt grain boundary in molybdenum Campbell, G. H.; Belak, J.; Moriarty, J. A. Acta Materialia, Vol. 47, Issue 15-16 https://doi.org/10.1016/S1359-6454(99)00258-X	journal	November 1999
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
Effect of interfacial structural phase transitions on the coupled motion of grain boundaries: A molecular dynamics study Frolov, T. Applied Physics Letters, Vol. 104, Issue 21 https://doi.org/10.1063/1.4880715	journal	May 2014
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
Power plant conceptual studies in Europe Maisonnier, D.; Campbell, D.; Cook, I. Nuclear Fusion, Vol. 47, Issue 11 https://doi.org/10.1088/0029-5515/47/11/014	journal	October 2007
Effect of Zr, B and C additions on the ductility of molybdenum Miller, M. K.; Bryhan, A. J. Materials Science and Engineering: A, Vol. 327, Issue 1 https://doi.org/10.1016/S0921-5093(01)01880-9	journal	April 2002
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Embrittlement of interfaces by solute segregation Rice, James R.; Wang, Jian-Sheng Materials Science and Engineering: A, Vol. 107 https://doi.org/10.1016/0921-5093(89)90372-9	journal	January 1989
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
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
Grain boundary segregation of Ni in W Nieh, T. G. Scripta Metallurgica, Vol. 18, Issue 11 https://doi.org/10.1016/0036-9748(84)90122-4	journal	November 1984
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
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
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
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
Grain boundary energies in body-centered cubic metals Ratanaphan, Sutatch; Olmsted, David L.; Bulatov, Vasily V. Acta Materialia, Vol. 88 https://doi.org/10.1016/j.actamat.2015.01.069	journal	April 2015
Atomic scale structure of sputtered metal multilayers Zhou, X. W.; Wadley, H. N. G.; Johnson, R. A. Acta Materialia, Vol. 49, Issue 19 https://doi.org/10.1016/S1359-6454(01)00287-7	journal	November 2001
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
Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries Frolov, T.; Mishin, Y. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224107	journal	June 2012
Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects Li, Zhi-Wu; Kong, Xiang-Shan; Liu, Chang-Song Chinese Physics B, Vol. 23, Issue 10 https://doi.org/10.1088/1674-1056/23/10/106107	journal	October 2014
The Phase Behavior of Interfaces Harmer, M. P. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1204204	journal	April 2011
Ab initio description of segregation and cohesion of grain boundaries in W–25 at.% Re alloys Scheiber, Daniel; Razumovskiy, Vsevolod I.; Puschnig, Peter Acta Materialia, Vol. 88 https://doi.org/10.1016/j.actamat.2014.12.053	journal	April 2015
Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe Medlin, D. L.; Hattar, K.; Zimmerman, J. A. Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.11.017	journal	February 2017
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
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
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
Phases, phase equilibria, and phase rules in low-dimensional systems Frolov, T.; Mishin, Y. The Journal of Chemical Physics, Vol. 143, Issue 4 https://doi.org/10.1063/1.4927414	journal	July 2015
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
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
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
Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations Frolov, T.; Asta, M. The Journal of Chemical Physics, Vol. 137, Issue 21 https://doi.org/10.1063/1.4769381	journal	December 2012
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
First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute Wu, Xuebang; You, Yu-Wei; Kong, Xiang-Shan Acta Materialia, Vol. 120 https://doi.org/10.1016/j.actamat.2016.08.048	journal	November 2016
Thermochemical equilibrium of multiphase solids under stress Larche, F. C.; Cahn, J. W. Acta Metallurgica, Vol. 26, Issue 10 https://doi.org/10.1016/0001-6160(78)90067-6	journal	October 1978
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
Chevron Defect at the Intersection of Grain Boundaries with Free Surfaces in Au Radetic, T.; Lançon, F.; Dahmen, U. Physical Review Letters, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevLett.89.085502	journal	August 2002
Effect of rhenium addition on fracture toughness of tungsten at elevated temperatures Mutoh, Y.; Ichikawa, K.; Nagata, K. Journal of Materials Science, Vol. 30, Issue 3 https://doi.org/10.1007/BF00356341	journal	February 1995
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Materials selection rules for amorphous complexion formation in binary metallic alloys Schuler, Jennifer D.; Rupert, Timothy J. Acta Materialia, Vol. 140 https://doi.org/10.1016/j.actamat.2017.08.042	journal	November 2017
Predicting phase behavior of grain boundaries with evolutionary search and machine learning Zhu, Qiang; Samanta, Amit; Li, Bingxi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02937-2	journal	February 2018
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
Atomic periodicity of 〈001〉 symmetric tilt boundary in molybdenum Morita, Koji; Nakashima, Hideharu Materials Science and Engineering: A, Vol. 234-236 https://doi.org/10.1016/S0921-5093(97)00306-7	journal	August 1997
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144113	journal	April 2004
Correlation between the energy and structure of grain boundaries in b.c.c. metals I. Symmetrical boundaries on the (110) and (100) planes Wolf, D. Philosophical Magazine B, Vol. 59, Issue 6 https://doi.org/10.1080/13642818908211183	journal	June 1989
Ab initio search for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten Scheiber, D.; Pippan, R.; Puschnig, P. Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 8 https://doi.org/10.1088/0965-0393/24/8/085009	journal	November 2016
Structure and energy of general grain boundaries in bcc metals Wolf, D. Journal of Applied Physics, Vol. 69, Issue 1 https://doi.org/10.1063/1.347741	journal	January 1991
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Stability of the chevron domain at triple-line reconstructions Lançon, Frédéric; Radetic, Tamara; Dahmen, Ulrich Physical Review B, Vol. 69, Issue 17 https://doi.org/10.1103/PhysRevB.69.172102	journal	May 2004
A dislocation model for the structure of [001] twist boundaries in ionic oxides Duffy, D. M.; Tasker, P. W. Philosophical Magazine A, Vol. 53, Issue 1 https://doi.org/10.1080/01418618608242811	journal	January 1986
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations Zepeda-Ruiz, L. A.; Sadigh, B.; Chernov, A. A. The Journal of Chemical Physics, Vol. 147, Issue 19 https://doi.org/10.1063/1.4997595	journal	November 2017
Atomic-level physics of grain boundaries in bcc molybdenum Yeşilleten, D.; Arias, T. A. Physical Review B, Vol. 64, Issue 17 https://doi.org/10.1103/PhysRevB.64.174101	journal	October 2001
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
Liquid Nucleation at Superheated Grain Boundaries Frolov, T.; Mishin, Y. Physical Review Letters, Vol. 106, Issue 15 https://doi.org/10.1103/PhysRevLett.106.155702	journal	April 2011
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
Impact of segregated interstitials on structures and energies of tilt grain boundaries in Mo Novoselov, I. I.; Yanilkin, A. V. Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.11.004	journal	February 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
Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys Purja Pun, G. P.; Darling, K. A.; Kecskes, L. J. Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.052	journal	November 2015
On the thermodynamics of crystalline solids Mullins, W. W.; Sekerka, R. F. The Journal of Chemical Physics, Vol. 82, Issue 11 https://doi.org/10.1063/1.448644	journal	June 1985
Designing Radiation Resistance in Materials for Fusion Energy Zinkle, S. J.; Snead, L. L. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113627	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
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
Interfacial Kinetic Engineering: How Far Have We Come Since Kingery's Inaugural Sosman Address? Harmer, Martin P. Journal of the American Ceramic Society, Vol. 93, Issue 2 https://doi.org/10.1111/j.1551-2916.2009.03545.x	journal	February 2010
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
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
Effects of transition metals on the grain boundary cohesion in tungsten Setyawan, Wahyu; Kurtz, Richard J. Scripta Materialia, Vol. 66, Issue 8 https://doi.org/10.1016/j.scriptamat.2012.01.002	journal	April 2012
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
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
Effect of Interfacial Structural Phase Transitions on the Coupled Motion of Grain Boundaries: A Molecular Dynamics Study Frolov, Timofey arXiv https://doi.org/10.48550/arxiv.1405.3688	text	January 2014
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
Phases, phase equilibria and phase rules in low-dimensional systems Frolov, Timofey; Mishin, Yuri arXiv https://doi.org/10.48550/arxiv.1506.08890	preprint	January 2015
Predicting phase behavior of grain boundaries with evolutionary search and machine learning Zhu, Qiang; Samanta, Amit; Li, Bingxi arXiv https://doi.org/10.48550/arxiv.1707.09699	text	January 2017
Materials selection rules for amorphous complexion formation in binary metallic alloys Schuler, Jennifer D.; Rupert, Timothy J. arXiv https://doi.org/10.48550/arxiv.1708.02971	preprint	January 2017

Cited By (7)

Local electronic descriptors for solute-defect interactions in bcc refractory metals Hu, Yong-Jie; Zhao, Ge; Zhang, Baiyu Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12452-7	journal	October 2019
Structure prediction drives materials discovery Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang Nature Reviews Materials, Vol. 4, Issue 5 https://doi.org/10.1038/s41578-019-0101-8	journal	April 2019
Observations of grain-boundary phase transformations in an elemental metal Meiners, Thorsten; Frolov, Timofey; Rudd, Robert E. Nature, Vol. 579, Issue 7799 https://doi.org/10.1038/s41586-020-2082-6	journal	March 2020
Understanding and predicting damage and failure at grain boundaries in BCC Ta Chen, J.; Hahn, E. N.; Dongare, A. M. Journal of Applied Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.5111837	journal	October 2019
Linear Complexions: Metastable Phase Formation and Coexistence at Dislocations Turlo, Vladyslav; Rupert, Timothy J. Physical Review Letters, Vol. 122, Issue 12 https://doi.org/10.1103/physrevlett.122.126102	journal	March 2019
Free energy of grain boundary phases: Atomistic calculations for $Σ 5 (310) [001]$ grain boundary in Cu Freitas, Rodrigo; Rudd, Robert E.; Asta, Mark Physical Review Materials, Vol. 2, Issue 9 https://doi.org/10.1103/physrevmaterials.2.093603	journal	September 2018
Structure Prediction Drives Materials Discovery Oganov, Artem; Pickard, Christopher; Zhu, Qiang Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.39313	text	January 2019

Similar Records

Grain boundary phases in bcc metals

Journal Article · Thu Mar 29 00:00:00 EDT 2018 · Nanoscale · OSTI ID:1439659

Frolov, T.; Setyawan, W.; Kurtz, R. J.; +4 more

Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

Journal Article · Tue Aug 14 00:00:00 EDT 2018 · Acta Materialia · OSTI ID:1439659

Frolov, Timofey; Zhu, Qiang; Oppelstrup, Tomas; +2 more

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods

Journal Article · Wed Jun 17 00:00:00 EDT 2020 · Computational Materials Science · OSTI ID:1439659

Yang, Chaoming; Zhang, Mingfei; Qi, Liang

Related Subjects

grain boundary structure
grain boundary phase
bcc metals
evolutionary algorithm

Title: Grain boundary phases in bcc metals

Citation Formats

References (91)

Cited By (7)

Similar Records

Related Subjects