D. Andersson

发表

Density functional theory calculations of self- and Xe diffusion in U3Si2

C. Stanek, S. Middleburgh, Xiang-Yang Liu, 2019, Journal of Nuclear Materials.

Cooperativity among defect sites in AO 2+x and A 4 O 9 (A=U,Np,Pu) : Density functional calculations

B. Uberuaga, S. Conradson, C. Deo, 2009 .

U and Xe transport in UO2±x: Density functional theory calculations

Blas P. Uberuaga, Cetin Unal, David A. Andersson, 2011 .

Mechanism for transient migration of xenon in UO2

Xiang-Yang Liu, Blas P. Uberuaga, David A. Andersson, 2011 .

First-principles calculations of uranium diffusion in uranium dioxide

Philippe Garcia, Christopher R. Stanek, Blas P. Uberuaga, 2012 .

Density functional theory calculations of UO2 oxidation: evolution of UO(2+x), U4O(9-y), U3O7, and U3O8.

S. Conradson, D. Andersson, L. Desgranges, 2013, Inorganic chemistry.

Anisotropic thermal conductivity in uranium dioxide

J. L. Smith, B. Scott, B. Uberuaga, 2014, Nature Communications.

Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in UO2±x: Implications for nuclear fuel performance modeling

Xiang-Yang Liu, David Andrs, Richard C. Martineau, 2014 .

Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

Anuj Kumar Goyal, B. Uberuaga, S. Phillpot, 2015 .

Multiscale simulation of xenon diffusion and grain boundary segregation in UO 2

Christopher R. Stanek, Blas P. Uberuaga, Michael R. Tonks, 2015 .

Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations.

Romain Perriot, Marjorie Bertolus, Michel Freyss, 2017, Inorganic chemistry.

Rate theory scenarios study on fission gas behavior of U3Si2 under LOCA conditions in LWRs

K. Gamble, A. Yacout, Y. Miao, 2018 .

Multiscale development of a fission gas thermal conductivity model: Coupling atomic, meso and continuum level simulations

David Andrs, Christopher R. Stanek, Michael R. Tonks, 2013 .

Simulation of radiation driven fission gas diffusion in UO 2 , ThO 2 and PuO 2

B. Uberuaga, C. Stanek, M. Cooper, 2016 .

Thermodynamic reassessment of the Ni–Ru system and assessment of the Al–Ni–Ru system at 1273–1523 K using ab initio calculations

Andrei V. Ruban, David A. Andersson, John Ågren, 2008 .

On the role of electro-migration in the evolution of radiation damage in nanostructured ionic materials

Edward F. Holby, B. Uberuaga, D. Andersson, 2018, Electrochemistry Communications.

Unit mechanisms of fission gas release: Current understanding and future needs

S. Phillpot, G. Pastore, M. Tonks, 2018, Journal of Nuclear Materials.

Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide

W. Setyawan, B. Wirth, B. Uberuaga, 2018, Journal of Applied Physics.

Anomalous dispersion and band gap reduction in UO 2+ x and its possible coupling to the coherent polaronic quantum state

D. Nordlund, S. Conradson, F. J. Espinosa-Faller, 2016 .

Grand potential sintering simulations of doped UO2 accident-tolerant fuel concepts

M. Tonks, Yongfeng Zhang, M. Cooper, 2020 .

A comment on the thermal conductivity of (U,Pu)O_2 and (U,Th)O_2 by molecular dynamics with adjustment for phonon-spin scattering

C. Stanek, Xiang-Yang Liu, M. Cooper, 2016 .

Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions

J. Hales, G. Pastore, K. Gamble, 2019, Journal of Nuclear Materials.

Modeling of CeO2, Ce2O3, and CeO2−x in the LDA+U formalism

B. Johansson, I. Abrikosov, D. Andersson, 2007 .

Cluster dynamics simulation of xenon diffusion during irradiation in UO2

R. Perriot, C. Stanek, M. Cooper, 2020 .

The pre dicte d shapes of voids and Xe bubbles in UO 2 C

P. Burr, R. Grimes, M. Rushton, 2020 .

First-principles DFT modeling of nuclear fuel materials

B. Uberuaga, X. Liu, Xiang-Yang Liu, 2012, Journal of Materials Science.

Defect behavior in oxides: Insights from modern atomistic simulation methods

B. Uberuaga, C. Stanek, D. Andersson, 2013 .

Lawrence Berkeley National Laboratory Recent Work Title Local Symmetry Effects in Actinide 4 f X-ray Absorption in Oxides Permalink

J. Vegelius, D. Shuh, Michi-to Suzuki, 2018 .

Ab initio molecular dynamics (AIMD) simulations of NaCl, UCl3 and NaCl-UCl

D. Andersson, B. Beeler, 2022, Journal of Nuclear Materials.

Non-stoichiometry in U3Si2

R. Grimes, C. Stanek, S. Middleburgh, 2016 .

Correlations for the specific heat capacity of (Ux

M. Machida, D. Andersson, M. Cooper, 2022, Journal of Nuclear Materials.

Molecular dynamics simulation of thermal transport in UO2 with intrinsic defects and fission products

X. Liu, R. Grimes, K. Mcclellan, 2016 .

Calphad Modeling of Uranium Nitride (Un) Fabrication Routes Enabled by First-Principles Calculations

M. Cooper, D. Andersson, J. White, 2022, SSRN Electronic Journal.

Solution of hydrogen in accident tolerant fuel candidate material : U3Si2

P. Olsson, R. Grimes, S. Middleburgh, 2018 .

First-principles localized cluster expansion study of the kinetics of hydrogen diffusion in homogeneous and heterogeneous Fe-Cr alloys

Edward F. Holby, B. Uberuaga, D. Andersson, 2019, Physical Review B.

First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

B. Johansson, P. Korzhavyi, D. Andersson, 2008 .

Thermodynamics of structural vacancies in titanium monoxide from first principles calculations

B. Johansson, P. Korzhavyi, D. Andersson, 2005 .

High temperature neutron diffraction investigation of U3Si2

S. Vogel, T. Besmann, D. Andersson, 2020 .

Mixing and non-stoichiometry in Fe-Ni-Cr-Zn-O spinel compounds: density functional theory calculations.

C. Stanek, D. Andersson, 2013, Physical chemistry chemical physics : PCCP.

A defect model for UO 2+x based on electrical conductivity and deviation from stoichiometry measurements

P. Garcia, J. Crocombette, D. Andersson, 2017 .

The role of dopant charge state on defect chemistry and grain growth of doped UO2

M.W.D. Cooper, David A. Andersson, C. Stanek, 2018 .

Local Symmetry Effects in Actinide 4f X-ray Absorption in Oxides.

J. Vegelius, D. Shuh, P. Oppeneer, 2016, Analytical chemistry.

Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in U O 2 + x

D. Nordlund, J. Rehr, S. Conradson, 2017 .

Possible Bose-condensate behavior in a quantum phase originating in a collective excitation in the chemically and optically doped Mott-Hubbard system UO[subscript 2+x]

Leilani L. Conradson, T. Tyson, D. Nordlund, 2013 .

Possible Demonstration of a Polaronic Bose-Einstein(-Mott) Condensate in UO2(+x) by Ultrafast THz Spectroscopy and Microwave Dissipation

S. Conradson, A. Bishop, G. Rodriguez, 2015, Scientific Reports.

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

D. V. Rao, B. Clausen, S. Vogel, 2021 .

The defect chemistry of UO2±x from atomistic simulations

S. Murphy, M. Cooper, D. Andersson, 2018, Journal of Nuclear Materials.

Oxidation of plutonium dioxide

B. Johansson, P. Korzhavyi, L. Vitos, 2004, Nature materials.

Diffusion of oxygen interstitials in UO2+x using kinetic Monte Carlo simulations: Role of O/M ratio and sensitivity analysis

B. Uberuaga, Taku Watanabe, C. Deo, 2016 .

Onset conditions for flash sintering of UO 2

B. Uberuaga, K. Mcclellan, C. Stanek, 2017 .

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

B. Uberuaga, S. Conradson, F. J. Espinosa-Faller, 2012, The Journal of chemical physics.

Thermal Expansion, Heat Capacity, and Thermal Conductivity of Nickel Ferrite (NiFe[subscript 2]O[subscript 4])

Christopher R. Stanek, Michael P. Short, Kenneth J. McClellan, 2014 .

The effect of Ga‐doping on the defect chemistry of RE3Al5O12 garnets

B. Uberuaga, S. Yadav, M. Nikl, 2013 .

Band-gap engineering for removing shallow traps in rare-earth Lu3Al5O12 garnet scintillators using Ga3+ doping

A. Vedda, B. Uberuaga, M. Nikl, 2011 .

Band-gap engineering for removing shallow traps in rare-earth Lu

A. Vedda, B. Uberuaga, M. Nikl, 2011 .

Band-gap engineering for removing shallow traps in rare-earth Lu_{3}Al_{5}O_{12} garnet scintillators using Ga^{3+} doping

A. Vedda, B. Uberuaga, M. Nikl, 2014 .

Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys

Edward F. Holby, B. Uberuaga, D. Andersson, 2019, Physical Review B.

A novel approach to selection of dopant to immobilize neodymium in uranium-based metallic fuels

I. Charit, N. Jerred, M. Benson, 2020 .

Theoretical study of CeO2 doped with tetravalent ions

B. Johansson, I. Abrikosov, D. Andersson, 2007 .

Combined ab-initio and experimental assessment of A1−xBxC mixed carbides

K. Frisk, A. Markström, D. Andersson, 2008 .

Piezomagnetism and magnetoelastic memory in uranium dioxide

M. Salamon, N. Harrison, A. Saúl, 2017, Nature Communications.

Effect of Xe bubble size and pressure on the thermal conductivity of UO_2—A molecular dynamics study

Weiming Chen, M. Cooper, D. Andersson, 2019, Journal of Materials Research.

Roadmap for thermal property measurements of Molten Salt Reactor systems

D. Kropaczek, T. Besmann, J. Mcmurray, 2021 .

Segregation of xenon to dislocations and grain boundaries in uranium dioxide

Christopher R. Stanek, Blas P. Uberuaga, Cetin Unal, 2011 .

Ab initio molecular dynamics investigation of point defects in γ-U

Yongfeng Zhang, D. Andersson, B. Beeler, 2020, Journal of Nuclear Materials.

Bulk and surface diffusion of neodymium in alpha-uranium: Ab initio calculations and kinetic Monte Carlo simulations

L. Aagesen, D. Andersson, C. Matthews, 2021, Journal of Nuclear Materials.

Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

X. Liu, J. Hales, M. Cooper, 2022, Journal of Nuclear Materials.

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β-U

Yongfeng Zhang, D. Andersson, B. Beeler, 2021 .

Phase-field simulations of intergranular fission gas bubble behavior in U3Si2 nuclear fuel

G. Pastore, K. Gamble, M. Tonks, 2020 .

Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2

S. Dudarev, C. Franchini, C. Stanek, 2018, Physical Review Materials.

Monovacancy and divacancy formation and migration in copper : a first-principles theory

David A. Andersson, D. Andersson, S. Simak, 2004 .

The u3si2-H system

A. Shivprasad, J. Wermer, D. Andersson, 2021, Journal of Nuclear Materials.

Finite Temperature Properties of Uranium Mononitride

S. Vogel, D. Rehn, D. Andersson, 2023, Journal of Nuclear Materials.

Development and application of a uranium mononitride (UN) potential: thermomechanical properties and Xe diffusion

D. Andersson, A. Claisse, M. Cooper, 2022, Journal of Nuclear Materials.

First-principles investigation of uranium mononitride (UN): Effect of magnetic ordering, spin-orbit interactions and exchange correlation functional

D. Rehn, D. Andersson, M. Cooper, 2021, Journal of Nuclear Materials.

Development of a Multiscale Thermal Conductivity Model for Fission Gas in UO 2

Xiang-Yang Liu, Giovanni Pastore, Michael R. Tonks, 2016 .

Phase-field simulations of fission gas bubbles in high burnup UO2 during steady-state and LOCA transient conditions

L. Aagesen, M. Cooper, D. Andersson, 2021, Journal of Nuclear Materials.

The Conundrum of Relaxation Volumes in First-Principles Calculations of Charged Defects in UO2

R. Hennig, B. Uberuaga, S. Phillpot, 2019, Applied Sciences.

Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2

K. Gamble, C. Stanek, L. Capolungo, 2021 .

Phase equilibria in the U-Si system from first-principles calculations

T. Besmann, S. Middleburgh, Mark J. Noordhoek, 2016 .

Fission gas diffusion and release for Cr2O3-doped UO2: From the atomic to the engineering scale

Giovanni Pastore, Christopher Matthews, Koroush Shirvan, 2020 .

Pipe and grain boundary diffusion of He in UO2

R. Grimes, C. Stanek, P. Fossati, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Molecular dynamics study of fission gas bubble nucleation in UO 2

David A. Andersson, X. Liu, D. Andersson, 2015 .

Crack tip plasticity in single crystal UO2: Atomistic simulations

Xiang-Yang Liu, Michael R. Tonks, Paul C. Millett, 2012 .

Assessment techniques, database design and software facilities for thermodynamics and diffusion

Chen Wang, A. Watson, Pierre-Yves Chevalier, 2007 .

Random-walk Monte Carlo simulation of intergranular gas bubble nucleation in UO2 fuel

Michael R. Tonks, Paul C. Millett, David A. Andersson, 2012 .

Piezomagnetic switching and complex phase equilibria in uranium dioxide

M. Salamon, S. Gruner, A. Saúl, 2021, Communications Materials.

Piezomagnetism and magnetoelastic memory in uranium dioxide

M. Salamon, N. Harrison, A. Saúl, 2017, Nature Communications.

Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study

X. Liu, D. Andersson, 2018 .

The predicted shapes of voids and Xe bubbles in UO2

P. Burr, R. Grimes, M. Rushton, 2021 .

Understanding the Atomic-Level Chemistry and Structure of Oxide Deposits on Fuel Rods in Light Water Nuclear Reactors Using First Principles Methods

D. Brenner, C. Stanek, D. Andersson, 2016 .

Determination of the Insulation Gap of Uranium Oxides by Spectroscopic Ellipsometry and Density Functional Theory

Heming He, D. Allred, D. Andersson, 2013 .

Optimization of ionic conductivity in doped ceria.

B. Johansson, I. Abrikosov, D. Andersson, 2006, Proceedings of the National Academy of Sciences of the United States of America.

Intrinsic defects, nonstoichiometry, and aliovalent doping of A 2+ B 4+ O 3 perovskite scintillators

M. Nikl, K. Mcclellan, C. Stanek, 2014 .

Density Functional Theory Calculations of UO2 Oxidation: Evolution of UO2-x, U4O9-y, U3O7, and U3O8.

S. Conradson, D. Andersson, L. Desgranges, 2013 .

Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2

Romain Perriot, Christopher R. Stanek, Christopher Matthews, 2019 .

Molecular dynamics simulation of thermal transport in UO2 containing uranium, oxygen, and fission-product defects

R. Grimes, K. Mcclellan, C. Stanek, 2016 .

Atomistic Simulations of Point Defect Behavior in Nuclear Fuels

R. Perriot, C. Stanek, Xiang-Yang Liu, 2018 .

Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles

T. Besmann, Mark J. Noordhoek, D. Andersson, 2016 .

Crystal Structure Evolution of UCl3 from Room Temperature to Melting

Marisa J. Monreal, S. Vogel, Jianzhong Zhang, 2021, JOM.

Non-stoichiometry in U 3 Si 2

R. Grimes, C. Stanek, S. Middleburgh, 2016 .

A modified Embedded-Atom Method interatomic potential for uranium-silicide

M. Baskes, Yongfeng Zhang, M. Cooper, 2017 .

Ab-Initio molecular dynamics simulations of binary NaCl-ThCl4 and ternary NaCl-ThCl4-UCl3 molten salts

Bo Li, D. Andersson, Gaoxue Wang, 2023, Journal of Molecular Liquids.

Mechanistic materials modeling for nuclear fuel performance

Christopher R. Stanek, Blas P. Uberuaga, Michael R. Tonks, 2017 .

Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations

B. Johansson, I. Abrikosov, D. Andersson, 2007 .

Gaseous swelling of U3Si2 during steady-state LWR operation: A rate theory investigation

K. Gamble, B. Ye, A. Yacout, 2017 .

Multiscale Multiphysics Developments for Accident Tolerant Fuel Concepts

M. Baskes, C. Tomé, J. Hales, 2015 .

Deterioration of polyethylene pipes exposed to water containing chlorine dioxide

Wenbin Yu, T. Hjertberg, B. Azhdar, 2011 .

Improvement of the BISON U3Si2 modeling capabilities based on multiscale developments to modeling fission gas behavior

G. Pastore, K. Gamble, L. Aagesen, 2021 .

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

D. Bernholdt, B. Wirth, M. Tonks, 2022, Materials Theory.

Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2

B. Uberuaga, R. Perriot, C. Stanek, 2019, Journal of Nuclear Materials.

Modeling of the phase evolution in Mg1-xAlxB2 (0 < x < 0.5) and its experimental signatures.

M. Baskes, S. Conradson, D. Andersson, 2009, Journal of Physical Chemistry B.

Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD

M J D Rushton, P. Burr, N. Kuganathan, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures.

C. Benmore, N. Hoyt, Jicheng Guo, 2023, The Journal of chemical physics.

Small uranium and oxygen interstitial clusters in UO2: An empirical potential study

X. Liu, D. Andersson, 2021 .

Modeling of fission gas diffusion and release for doped

D. Andersson, M. Cooper, V. Kocevski, 2023, Journal of Nuclear Materials.

ATF material model development and validation for priority fuel concepts

Giovanni Pastore, K. A. Gamble, M.W.D. Cooper, 2019 .

Role of di-interstitial clusters in oxygen transport in UO 2+x from first principles

Blas P. Uberuaga, David A. Andersson, Chaitanya S. Deo, 2009 .

Anisotropic thermal conductivity in uranium dioxide

B. Uberuaga, K. Mcclellan, C. Stanek, 2014, Nature Communications.

Multiscale modeling of fission gas behavior for BISON

J. Hales, G. Pastore, L. Aagesen, 2018 .

A molecular dynamics study of the behavior of Xe in U3Si2

Yongfeng Zhang, D. Andersson, B. Beeler, 2019, Journal of Nuclear Materials.

Molecular dynamics investigation of grain boundaries and surfaces in U3Si2

M. Baskes, Yongfeng Zhang, D. Andersson, 2019, Journal of Nuclear Materials.

The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary

B. Uberuaga, S. Sinnott, S. Phillpot, 2013 .

The effect of Ga-doping on the defect chemistry of RE 3 Al 5 O 12 garnets

B. Uberuaga, S. Yadav, M. Nikl, 2013 .