Publications
2025
First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport, Shehab Shousha, Benjamin Beeler, Larry K Aagesen, Geoffrey L Beausoleil II, Maria A Okuniewski, Journal of Nuclear Materials, Volume 617 (2025) 156125
Versatile cell design for molten fluoride salt spectroscopy: investigating metal-ion speciation in molten fluoride salts, Garrett S LeCroy, Linu Malakkal, Michael E Woods, Qiufeng Yang, Benjamin Beeler, Ruchi Gakhar, Journal of the American Chemical Society, Volume 147 (2025) 24814
Impact of chemical ordering on thermodynamic properties of point defects and Xe substitutional in U-10Mo, Ziang Yu, Benjamin Beeler, Yongfeng Zhang, Journal of Nuclear Materials, Volume 615 (2025) 155997
Atomistic Investigation of Plastic Deformation and Dislocation Motion in Uranium Mononitride, Mohamed AbdulHameed, Benjamin Beeler, Antoine Claisse, Applied Sciences, Volume 15 (2025) 2666
Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics, Khadija Mahbuba, Benjamin Beeler, Andrea Jokisaari, Journal of Nuclear Materials, Volume 604 (2025) 155521
A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity, Zirui Mao, Yulan Li, Gyuchul Park, Benjamin Beeler, Shenyang Hu, Computational Materials Science, Volume 246 (2025) 113371
2024
First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport, Shehab Shousha, Benjamin Beeler, Larry K Aagesen, Geoffrey L Beausoleil II, Maria A Okuniewski, Journal of Nuclear Materials, Volume 601 (2024) 155310
Assessment of uranium nitride interatomic potentials, Mohamed AbdulHameed, Benjamin Beeler, Conor OT Galvin, Michael WD Cooper, Journal of Nuclear Materials, Volume 600 (2024) 155247
Assessment of effective elastic constants of U-10Mo fuel: A multiscale modeling and homogenization study, Sourabh B Kadambi, Larry K Aagesen, Yongfeng Zhang, Benjamin Beeler, Journal of Nuclear Materials, Volume 599 (2024) 155225
Calculation of grain boundary diffusion coefficients in γU-Mo using atomistic simulations, ATM Jahid Hasan and Benjamin Beeler, Journal of Nuclear Materials, Volume 598 (2024) 155190
Vacancy-mediated transport and segregation tendencies of solutes in fcc nickel under diffusional creep: A density functional theory study, Shehab Shousha, Sourabh Bhagwan Kadambi, Benjamin Beeler, Boopathy Kombaiah, Physical Review Materials, Volume 8 (2024) 083605
Magnetism and finite-temperature effects in UZr2: A density functional theory analysis, Shehab Shousha and Benjamin Beeler, Journal of Nuclear Materials, Volume 595 (2024) 155037
KCl-UCl3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations: A comparative study with three dispersion models, Anders David Ragnar Andersson, Gaoxue Wang, Ping Yang, Benjamin Beeler, Journal of Nuclear Materials, Volume 599 (2024) 155226
Thermophysical properties and unexpected viscosity of liquid (U, Zr): An atomistic investigation, Julien Tranchida, Flavie Nicaud, BW Beeler, Emeric Bourasseau, The Journal of Chemical Physics, Volume 160 (2024) 214507
First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts, Kai Duemmler, David Andersson, Benjamin Beeler, Journal of Nuclear Materials, Volume 591 (2024) 154902
2023
An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt, Veronica Heyl and Benjamin Beeler, Journal of Nuclear Materials, Volume 585 (2023) 154641
First-principles-derived transport properties of Molten chloride salts, Kai Duemmler, Michael Woods, Toni Karlsson, Ruchi Gakhar, Benjamin Beeler, Journal of Nuclear Materials, Volume 585 (2023) 154601
Development of an efficient and improved core thermal-hydraulics predictive capability for fast reactors: Summary of research and development activities at the North Carolina state University, Nuclear Engineering and Design, Volume 412 (2023) 112474
Integrated simulation of U-10Mo monolithic fuel swelling behavior, Bei Ye, Aaron Oaks, Shenyang Hu, Benjamin Beeler, Jeff Rest, Zhi-Gang Mei, Abdellatif Yacout, Journal of Nuclear Materials, Volume 583 (2023) 154542
The reconciliation and validation of a combined interatomic potential for the description of Xe in γU-Mo, Benjamin Beeler, Frontiers in Nuclear Engineering, Volume 2 (2023) 1185448.
Microstructural and phase changes in alpha uranium investigated via in-situ studies and molecular dynamics, Fidelma G Di Lemma, Tiankai Yao, Daniele Salvato, Luca Capriotti, Fei Teng, Andrea M Jokisaari, Benjamin W Beeler, Yuhao Wang, Colby J Jensen, Journal of Nuclear Materials, Volume 577 (2023) 154341
Computational determination of a primary diffusion mode in γU-10Mo under irradiation, Gyuchul Park, Benjamin Beeler, Maria A Okuniewski, Journal of Nuclear Materials, Volume 574 (2023) 154137
An atomistic study of fundamental bulk and defect properties in α-uranium, Yuhao Wang, Benjamin Beeler, Andrea Jokisaari, Journal of Nuclear Materials, Volume 576 (2023) 154289
2022
An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl2, Kai Duemmler, Michael Woods, Toni Karlsson, Ruchi Gakhar, Benjamin Beeler, Journal of Nuclear Materials, Volume 570 (2022) 153916
Analyzing the effect of pressure on the properties of point defects in γU–Mo through atomistic simulations, Benjamin Beeler, Yongfeng Zhang, ATM Jahid Hasan, Gyuchul Park, Shenyang Hu, Zhi-Gang Mei, MRS Advances, Volume 8 (2022) 1-5
Ab initio molecular dynamics (AIMD) simulations of NaCl, UCl3 and NaCl-UCl3 molten salts, DA Andersson, Ben W Beeler, Journal of Nuclear Materials, Volume 568 (2022) 153836
Investigation of γ-(U, Zr) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics, Ahmed Aly, Benjamin Beeler, Maria Avramova, Journal of Nuclear Materials, Vol. 567 (2022) 153835
The impact of anisotropic thermal expansion on the isothermal annealing of polycrystalline alpha-uranium, Andrea Jokisaari, Khadija Mahbuba, Yuhao Wang, Benjamin Beeler, Computational Materials Science, Volume 205 (2022) 111217
Ab initio molecular dynamics investigation of gamma-(U,Zr) structural and thermal properties as a function of temperature and composition, Ahmed Aly, Benjamin Beeler, Maria Avramova, Journal of Nuclear Materials Volume 561 (2022) 153523
Evaluation of thermophysical properties of the LiCl-KCl system via ab initio and experimental methods, Kai Duemmler, Yuxiao Lin, Michael Woods, Toni Karlsson, Ruchi Gakhar, Benjamin Beeler, Journal of Nuclear Materials, Volume 559 (2022) 153414
Phase-field simulations of fission gas bubble growth and interconnection in U-(Pu)-Zr nuclear fuel, Larry K. Aagesen, Albert Casagranda, Christopher Matthews, Benjamin W. Beeler, Stephen Novascone, Materials Theory, 6, Article number: 8 (2022)
2021
Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β-U, DA Andersson, C Matthews, Y Zhang, B Beeler, Journal of Nuclear Materials, 557 (2021) 153238
Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2, Michael William Donald Cooper, Kyle A Gamble, Laurent Capolungo, Christopher Matthews, DA Andersson, Benjamin Beeler, Christopher Richard Stanek, Kallie Metzger, Journal of Nuclear Materials 555 (2021) 153129
Improvement of the BISON U3Si2 modeling capabilities based on multiscale developments to modeling fission gas behavior, KA Gamble, G Pastore, MWD Cooper, DA Andersson, C Matthews, B Beeler, LK Aagesen, T Barani, D Pizzocri, Journal of Nuclear Materials, 555 (2021) 153097
Evaluation of the anisotropic grain boundaries and surfaces of α-U via molecular dynamics, K Mahbuba, B Beeler, A Jokisaari, Journal of Nuclear Materials 554 (2021) 153072
An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys, G Park, B Beeler, MA Okuniewski, Journal of Nuclear Materials 552 (2021) 152970
Determination of thermal expansion, defect formation energy, and defect-induced strain of α-U via ab initio molecular dynamics, B Beeler, K Mahbuba, Y Wang, A Jokisaari, Frontiers in Materials 8 (2021) 188
Gas Bubble Evolution in Polycrystalline UMo Fuels Under Elastic-Plastic Deformation: A Phase-Field Model With Crystal-Plasticity, S Hu, B Beeler, Frontiers in Materials, 8 (2021) 173
Ab initio molecular dynamics investigation of point defects in γ-U, B Beeler, D Andersson, C Jiang, Y Zhang, Journal of Nuclear Materials, 545 (2021) 152714
Radiation driven diffusion in γU-Mo, B Beeler, MWD Cooper, ZG Mei, D Schwen, Y Zhang, Journal of Nuclear Materials, 543 (2021) 152568