List of works - Blas P. Uberuaga

A new mechanism for void-cascade interaction from nondestructive depth-resolved atomic-scale measurements of ion irradiation-induced defects in Fe

scientific article published on 29 July 2020

Accelerated chemical aging of crystalline nuclear waste forms

Accelerated chemical aging of crystalline nuclear waste forms: A density functional theory study of 109Cdx109Ag1-xS

article published in 2015

Anisotropic thermal conductivity in uranium dioxide

scientific article published on 01 August 2014

Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles ⬇️

Band-gap engineering for removing shallow traps in rare-earth Lu3Al5O12garnet scintillators using Ga3+doping

article by Mauro Fasoli et al published 26 August 2011 in Physical Review B

Carbon-14 decay as a source of non-canonical bases in DNA.

scientific article

Charge localization on the hexa-interstitial cluster in MgO

scientific article published on 10 January 2013

Chemical evolution via beta decay: a case study in strontium-90

scientific article published on 11 January 2013

Competing Kinetics and He Bubble Morphology in W

scientific article published in Physical Review Letters

Complex oxides: Intricate disorder.

scientific article published on 29 February 2016

Cr incorporated phase transformation in Y2O3 under ion irradiation

scientific article

Defect interactions with stepped CeO₂/SrTiO₃ interfaces: implications for radiation damage evolution and fast ion conduction

scientific article published on 01 May 2014

Defects in rutile and anatase polymorphs of TiO2: kinetics and thermodynamics near grain boundaries

scientific article published on 29 September 2011

Diffusion of Ge below the Si(100) Surface: Theory and Experiment

scientific article published in Physical Review Letters

Direct transformation of vacancy voids to stacking fault tetrahedra

scientific article published on 26 September 2007

Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores.

scientific article published in May 2017

Dissociated vacancies and screw dislocations in MgO and UO: atomistic modeling and linear elasticity analysis

scientific article published on 24 April 2019

Efficient Ab initio Modeling of Random Multicomponent Alloys

scientific article published on 08 March 2016

Efficient annealing of radiation damage near grain boundaries via interstitial emission

scientific article published on 01 March 2010

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

scientific article published on 20 September 2017

First-principles study of fission product (Xe, Cs, Sr) incorporation and segregation in alkaline earth metal oxides, HfO(2), and the MgO-HfO(2) interface

scientific article published on 08 January 2009

Formation of helium-bubble networks in tungsten

scholarly article by Luis Sandoval et al published October 2018 in Acta Materialia

Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten

scholarly article by Luis Sandoval et al published 2 January 2017 in Fusion Science and Technology

Hydrogen bond disruption in DNA base pairs from (14)C transmutation

scientific article published on 25 August 2014

Implications of transmutation on the defect chemistry in crystalline waste forms

Importance of dispersion in density functional calculations of cesium chloride and its related halides

scholarly article in Physical Review B, vol. 88 no. 5, August 2013

Influence of point defects on grain boundary mobility in bcc tungsten

scientific article

Insights into dynamic processes of cations in pyrochlores and other complex oxides.

scientific article published in September 2015

Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries.

scientific article

Machine learning bandgaps of double perovskites

scientific article

Massive interfacial reconstruction at misfit dislocations in metal/oxide interfaces

scientific article

Mechanism for recombination of radiation-induced point defects at interphase boundaries

scholarly article in Physical Review B, vol. 85 no. 1, January 2012

MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models

scholarly article in Physical Review B, vol. 72 no. 11, September 2005

Mobility and coalescence of stacking fault tetrahedra in Cu.

scientific article

Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia

scientific article published on 16 April 2019

Non-uniform Solute Segregation at Semi-Coherent Metal/Oxide Interfaces.

scientific article published on 26 August 2015

Observation of substitutional and interstitial phosphorus on cleanSi(100)−(2×1)with scanning tunneling microscopy

scholarly article in Physical Review B, vol. 72 no. 19, November 2005

On the mobility of carriers at semi-coherent oxide heterointerfaces

scientific article published on 18 August 2017

Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores.

scientific article

Parallel replica dynamics with a heterogeneous distribution of barriers: application to n-hexadecane pyrolysis

scientific article published in November 2004

Physics-informed machine learning for inorganic scintillator discovery

scientific article published on 01 June 2018

Point defect-grain boundary interactions in MgO: an atomistic study

scientific article published on 17 July 2013

Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

scholarly article in Physical Review B, vol. 79 no. 13, April 2009

Radiation damage and evolution of radiation-induced defects in Er(2)O(3) bixbyite.

scientific article published on 19 February 2009

Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia

scientific article

Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides

scientific article published on 25 February 2007

Radioparagenesis: The formation of novel compounds and crystalline structures via radioactive decay

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys.

scientific article published in March 2018

Role of antisite disorder on preamorphization swelling in titanate pyrochlores

scientific article published on 08 May 2012

Spatially-varying inversion near grain boundaries in MgAl<sub>2</sub>O<sub>4</sub> spinel

scientific article published on 24 March 2020

Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations.

scientific article published in June 2012

Structure and mobility of defects formed from collision cascades in MgO

scientific article published on 19 March 2004

Structure and segregation of dopant-defect complexes at grain boundaries in nanocrystalline doped ceria

scientific article published on 01 June 2015

Sublattice parallel replica dynamics.

scientific article published on 18 June 2014

Synchronization of trajectories in canonical molecular-dynamics simulations: observation, explanation, and exploitation

scientific article published on 01 April 2004

Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces

scientific article published on 23 September 2014

The Influence of Grain Boundaries on Radiation-Induced Point Defect Production in Materials: A Review of Atomistic Studies

scientific article (publication date: 8 January 2013)

The Modern Temperature-Accelerated Dynamics Approach.

scientific article published on 04 March 2016

The effect of Ga-doping on the defect chemistry of RE3Al5O12garnets

The effects of cation-anion clustering on defect migration in MgAl2O4

scientific article published on 01 July 2016

The impact of chemical order on defect transport in mixed pyrochlores

scientific article published on 01 March 2019

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.

scientific article

The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

scientific article

The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores.

scientific article published on 2 August 2016

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W

Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors

scientific article published in September 2002

Thermodynamics of fission products in UO(2 ± x)

scientific article published on 08 October 2009

Transmutation in90SrF2: A density functional theory study of phase stability in ZrF2

scholarly article in Physical Review B, vol. 85 no. 9, March 2012

Using “radioparagenesis” to design robust nuclear waste forms

article published in 2010

Vacancy formation and strain in low-temperature Cu/Cu(100) growth

scientific article published on 11 September 2008

List of works by Blas P. Uberuaga

A new mechanism for void-cascade interaction from nondestructive depth-resolved atomic-scale measurements of ion irradiation-induced defects in Fe

Accelerated chemical aging of crystalline nuclear waste forms

Accelerated chemical aging of crystalline nuclear waste forms: A density functional theory study of 109Cdx109Ag1-xS

Anisotropic thermal conductivity in uranium dioxide

Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles ⬇️

Band-gap engineering for removing shallow traps in rare-earth Lu3Al5O12garnet scintillators using Ga3+doping

Carbon-14 decay as a source of non-canonical bases in DNA.

Charge localization on the hexa-interstitial cluster in MgO

Chemical evolution via beta decay: a case study in strontium-90

Competing Kinetics and He Bubble Morphology in W

Complex oxides: Intricate disorder.

Cr incorporated phase transformation in Y2O3 under ion irradiation

Defect interactions with stepped CeO₂/SrTiO₃ interfaces: implications for radiation damage evolution and fast ion conduction

Defects in rutile and anatase polymorphs of TiO2: kinetics and thermodynamics near grain boundaries

Diffusion of Ge below the Si(100) Surface: Theory and Experiment

Direct transformation of vacancy voids to stacking fault tetrahedra

Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores.

Dissociated vacancies and screw dislocations in MgO and UO: atomistic modeling and linear elasticity analysis

Efficient Ab initio Modeling of Random Multicomponent Alloys

Efficient annealing of radiation damage near grain boundaries via interstitial emission

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

First-principles study of fission product (Xe, Cs, Sr) incorporation and segregation in alkaline earth metal oxides, HfO(2), and the MgO-HfO(2) interface

Formation of helium-bubble networks in tungsten

Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten

Hydrogen bond disruption in DNA base pairs from (14)C transmutation

Implications of transmutation on the defect chemistry in crystalline waste forms

Importance of dispersion in density functional calculations of cesium chloride and its related halides

Influence of point defects on grain boundary mobility in bcc tungsten

Insights into dynamic processes of cations in pyrochlores and other complex oxides.

Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries.

Machine learning bandgaps of double perovskites

Massive interfacial reconstruction at misfit dislocations in metal/oxide interfaces

Mechanism for recombination of radiation-induced point defects at interphase boundaries

MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models

Mobility and coalescence of stacking fault tetrahedra in Cu.

Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia

Non-uniform Solute Segregation at Semi-Coherent Metal/Oxide Interfaces.

Observation of substitutional and interstitial phosphorus on cleanSi(100)−(2×1)with scanning tunneling microscopy

On the mobility of carriers at semi-coherent oxide heterointerfaces

Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores.

Parallel replica dynamics with a heterogeneous distribution of barriers: application to n-hexadecane pyrolysis

Physics-informed machine learning for inorganic scintillator discovery

Point defect-grain boundary interactions in MgO: an atomistic study

Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

Radiation damage and evolution of radiation-induced defects in Er(2)O(3) bixbyite.

Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia

Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides

Radioparagenesis: The formation of novel compounds and crystalline structures via radioactive decay

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys.

Role of antisite disorder on preamorphization swelling in titanate pyrochlores

Spatially-varying inversion near grain boundaries in MgAl<sub>2</sub>O<sub>4</sub> spinel

Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations.

Structure and mobility of defects formed from collision cascades in MgO

Structure and segregation of dopant-defect complexes at grain boundaries in nanocrystalline doped ceria

Sublattice parallel replica dynamics.

Synchronization of trajectories in canonical molecular-dynamics simulations: observation, explanation, and exploitation

Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces

The Influence of Grain Boundaries on Radiation-Induced Point Defect Production in Materials: A Review of Atomistic Studies

The Modern Temperature-Accelerated Dynamics Approach.

The effect of Ga-doping on the defect chemistry of RE3Al5O12garnets

The effects of cation-anion clustering on defect migration in MgAl2O4

The impact of chemical order on defect transport in mixed pyrochlores

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.

The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores.

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W

Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors

Thermodynamics of fission products in UO(2 ± x)

Transmutation in90SrF2: A density functional theory study of phase stability in ZrF2

Using “radioparagenesis” to design robust nuclear waste forms

Vacancy formation and strain in low-temperature Cu/Cu(100) growth