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

Nature communications, 2018-02, Vol.9 (1), p.467-9, Article 467

2018

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Observations of grain-boundary phase transformations in an elemental metal

Nature (London), 2020-03, Vol.579 (7799), p.375-378

2020

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Structural phase transformations in metallic grain boundaries

Nature communications, 2013-05, Vol.4 (1), p.1899-1899, Article 1899

2013

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Dual phase patterning during a congruent grain boundary phase transition in elemental copper

Nature communications, 2022-06, Vol.13 (1), p.3331-11, Article 3331

2022

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Grand canonically optimized grain boundary phases in hexagonal close-packed titanium

Nature communications, 2024-08, Vol.15 (1), p.7049-10

2024

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Computational Discovery of Inorganic Electrides from an Automated Screening

Matter, 2019-11, Vol.1 (5), p.1293-1303

2019

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Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning

npj computational materials, 2022-04, Vol.8 (1), p.1-10, Article 80

2022

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Author Correction: Dual phase patterning during a congruent grain boundary phase transition in elemental copper

Nature communications, 2023-03, Vol.14 (1), p.1195-1195, Article 1195

2023

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Bubble nucleation and migration in a lead–iron hydr(oxide) core–shell nanoparticle

Proceedings of the National Academy of Sciences - PNAS, 2015-10, Vol.112 (42), p.12928-12932

2015

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Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

Physical review. B, 2017-04, Vol.95 (15), p.155444, Article 155444

2017

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Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system

Physical review. E, 2017-10, Vol.96 (4-1), p.043308-043308, Article 043308

2017

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

Acta materialia, 2018-10, Vol.159 (C), p.123-134

2018

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Topological grain boundary segregation transitions

Science (American Association for the Advancement of Science), 2024-10, Vol.386 (6720), p.420-424

2024

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He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

Acta materialia, 2024-05, Vol.269, p.119821, Article 119821

2024

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Grain Boundary Complexion Transitions

Annual review of materials research, 2020-07, Vol.50 (1), p.465-492

2020

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Anisotropic grain boundary area and energy distributions in tungsten

Scripta materialia, 2022-03, Vol.209, p.114384, Article 114384

2022

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Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

Physical review letters, 2018-12, Vol.121 (25), p.255502-255502, Article 255502

2018

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Anisotropic grain boundary area and energy distributions in tungsten

Scripta materialia, 2021-11, Vol.209 (1)

2021

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Free energy of grain boundary phases: Atomistic calculations for Σ 5 ( 310 ) [ 001 ] grain boundary in Cu

Physical review materials, 2018-09, Vol.2 (9), Article 093603

2018

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Computational Discovery of Inorganic Electrides from an Automated Screening

Matter, 2019-11, Vol.1 (5)

2019

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Capillary Instability in Nanowire Geometries

Nano letters, 2014-06, Vol.14 (6), p.3577-3581

2014

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Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system

Physical review. E, 2017-10, Vol.96 (4)

2017

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Computational design of flexible electrides with nontrivial band topology

Physical review materials, 2019-02, Vol.3 (2), Article 024205

2019

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Computational design of flexible electrides with nontrivial band topology

Physical review materials, 2019-02, Vol.3 (2)

2019

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Interface Thermodynamics with Applications to Atomistic Simulations

Frolov, Timofey

2011

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

Observations of grain-boundary phase transformations in an elemental metal

Structural phase transformations in metallic grain boundaries

Dual phase patterning during a congruent grain boundary phase transition in elemental copper

Grand canonically optimized grain boundary phases in hexagonal close-packed titanium

Computational Discovery of Inorganic Electrides from an Automated Screening

Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning

Author Correction: Dual phase patterning during a congruent grain boundary phase transition in elemental copper

Bubble nucleation and migration in a lead–iron hydr(oxide) core–shell nanoparticle

Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system

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

Topological grain boundary segregation transitions

He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

Grain Boundary Complexion Transitions

Anisotropic grain boundary area and energy distributions in tungsten

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

Anisotropic grain boundary area and energy distributions in tungsten

Free energy of grain boundary phases: Atomistic calculations for Σ 5 ( 310 ) [ 001 ] grain boundary in Cu

Computational Discovery of Inorganic Electrides from an Automated Screening

Capillary Instability in Nanowire Geometries

Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system

Computational design of flexible electrides with nontrivial band topology

Computational design of flexible electrides with nontrivial band topology

Interface Thermodynamics with Applications to Atomistic Simulations

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