Publications by authors named "BP Uberuaga"

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Density Functional Theory Study of Iron-Oxygen Divacancies in Magnetite (FeO) and Hematite (FeO).
Shivani Srivastava, Blas Pedro Uberuaga, Mark Asta

J Phys Chem C Nanomater Interfaces· September 2025

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Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches.
Yizhou Lu, Blas Pedro Uberuaga, Samrat Choudhury

Molecules· August 2025

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The role of defect charge, crystal chemistry, and crystal structure on positron lifetimes of vacancies in oxides.
Alejandro Lopez-Bezanilla, Farida A Selim, Maciej Oskar Liedke, Blas P Uberuaga

J Phys Condens Matter· August 2024

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A new compositional microscopic degree of freedom at grain boundaries in complex compounds: a case study in spinel.
Peter Hatton, Blas Pedro Uberuaga

Phys Chem Chem Phys· June 2024

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Structure Low Dimensionality and Lone-Pair Stereochemical Activity: the Key to Low Thermal Conductivity in the Pb-Sn-S System.
Paribesh Acharyya, Koushik Pal, Bin Zhang, Tristan Barbier, Carmelo Prestipino, Blas P Uberuaga

J Am Chem Soc· May 2024

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How inversion relates to disordering tendencies in complex oxides.
Vancho Kocevski, Ghanshyam Pilania, Blas P Uberuaga

Phys Chem Chem Phys· October 2023

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Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO.
Spencer Dahl, Toshihiro Aoki, Amitava Banerjee, Blas Pedro Uberuaga, Ricardo H R Castro

Chem Mater· September 2022

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Adatom-Driven Oxygen Intermixing during the Deposition of Oxide Thin Films by Molecular Beam Epitaxy.
Tiffany C Kaspar, Peter Hatton, Kayla H Yano, Sandra D Taylor, Steven R Spurgeon, Blas P Uberuaga

Nano Lett· June 2022

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Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides.
V Kocevski, G Pilania, B P Uberuaga

Front Chem· August 2021

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Band-Edge Engineering To Eliminate Radiation-Induced Defect States in Perovskite Scintillators.
Xiang-Yang Liu, Ghanshyam Pilania, Anjana Anu Talapatra, Christopher R Stanek, Blas Pedro Uberuaga

ACS Appl Mater Interfaces· October 2020

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A new mechanism for void-cascade interaction from nondestructive depth-resolved atomic-scale measurements of ion irradiation-induced defects in Fe.
S Agarwal, M O Liedke, A C L Jones, E Reed, A A Kohnert, B P Uberuaga

Sci Adv· July 2020

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Correction: Spatially-varying inversion near grain boundaries in MgAlO spinel.
Blas P Uberuaga, Romain Perriot

RSC Adv· June 2020

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Spatially-varying inversion near grain boundaries in MgAlO spinel.
Blas P Uberuaga, Romain Perriot

RSC Adv· March 2020

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An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten.
Luis Sandoval, Danny Perez, Blas P Uberuaga, Arthur F Voter

Materials (Basel)· August 2019

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Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia.
Rohit Batra, Ghanshyam Pilania, Blas P Uberuaga, Rampi Ramprasad

ACS Appl Mater Interfaces· July 2019

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Hydrogen interactions with low-index surface orientations of tungsten.
Z J Bergstrom, C Li, G D Samolyuk, B P Uberuaga, B D Wirth

J Phys Condens Matter· June 2019

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Dissociated vacancies and screw dislocations in MgO and UO: atomistic modeling and linear elasticity analysis.
Xiang-Yang Liu, Enrique Martinez, Blas P Uberuaga

Sci Rep· April 2019

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The impact of chemical order on defect transport in mixed pyrochlores.
Blas P Uberuaga, Romain Perriot, Ghanshyam Pilania

Phys Chem Chem Phys· March 2019

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Physics-informed machine learning for inorganic scintillator discovery.
G Pilania, K J McClellan, C R Stanek, B P Uberuaga

J Chem Phys· June 2018

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Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys.
Enrique Martínez, Oriane Senninger, Alfredo Caro, Frédéric Soisson, Maylise Nastar, Blas P Uberuaga

Phys Rev Lett· March 2018

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Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics.
Romain Perriot, Blas P Uberuaga, Richard J Zamora, Danny Perez, Arthur F Voter

Nat Commun· September 2017

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On the mobility of carriers at semi-coherent oxide heterointerfaces.
Pratik P Dholabhai, Enrique Martínez, Nicholas T Brown, Blas Pedro Uberuaga

Phys Chem Chem Phys· August 2017

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Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores.
Romain Perriot, Pratik P Dholabhai, Blas P Uberuaga

Nanoscale· May 2017

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The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.
Danny Perez, Luis Sandoval, Sophie Blondel, Brian D Wirth, Blas P Uberuaga

Sci Rep· May 2017

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Cr incorporated phase transformation in YO under ion irradiation.
N Li, S K Yadav, Y Xu, J A Aguiar, J K Baldwin, B P Uberuaga

Sci Rep· January 2017

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