arXiv subjects

Mohamed AbdulHameed

Publications and source records attributed to Mohamed AbdulHameed.

7 recordsLinked to original sources

arXiv2026

A model of grain growth in UN integrating molecular dynamics, phase-field modeling, and uncertainty quantification

Grain growth kinetics and grain-boundary (GB) properties in uranium mononitride (UN) are investigated through an integrated multiscale framework combining molecular dynamics (MD), phase-field modeling, and surrogate-assisted uncertainty quantification. MD simulations yield GB energies for 27 symmetric tilt boundaries from 0--2000~K, which are consistent with available DFT values. The average GB energy is nearly temperature-independent below 1000~K and increases at higher temperatures. A mechanistic pore-drag model applied to the only available grain growth dataset for actinide nitrides yields a mobility reduction factor of $s \approx 0.93$--$0.99$, statistically indistinguishable from unity, confirming that pore drag is negligible under the experimental conditions. The intrinsic GB mobility is therefore extracted directly from the effective mobility, yielding $M_0 = 2.05\times10^{-15}$~m$^4$/(J$\cdot$s) and $Q_M = 0.89$~eV. Phase-field simulations conducted from 1500--2000~K confirm normal curvature-driven grain growth, with grain size distributions converging to the Hillert-like form. A surrogate-assisted global sensitivity analysis---combining principal component analysis, Gaussian process regression, and Sobol decomposition---reveals that the mobility prefactor $M_0$ dominates output variance at all times, followed by the activation energy $Q_M$, while the GB energy $γ$ contributes minimally. These results establish the first quantitative grain growth framework for UN and identify the reduction of uncertainty in $M_0$ and $Q_M$ as the highest-priority target for future experimental efforts.

cond-mat.mtrl-sci↗

arXiv2026

Modeling oxygen-void interactions in uranium nitride

Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of oxygen with voids and fission gas bubbles in UN, leading to a reduction in surface energy that can promote swelling. As an approximation, surface energetics are obtained from planar (001) slab calculations and applied to curved void surfaces. The analysis reveals that segregation of substitutional oxygen at surface nitrogen sites is the primary driver of surface energy reduction, $|Δσ|$, while oxygen in surface hollow sites plays a minor and sometimes counteracting role. $|Δσ|$ is most pronounced for small cavities ($R_v \lesssim$ a few nm) at intermediate temperatures that overlap the reported onset range for breakaway swelling in UN. Larger voids require higher temperatures for oxygen adsorption to significantly lower their surface energy. The temperature dependence of $|Δσ|$ exhibits three regimes: negligible reduction at low temperatures due to sluggish oxygen diffusion, a maximum at intermediate temperatures where oxygen incorporation is optimal, and a decline at high temperatures due to enhanced bulk solubility. A parametric analysis reveals that $|Δσ|$ depends strongly on oxygen concentration and cavity size, while its porosity dependence remains bounded because the geometric porosity prefactor is partly offset by the surface-site concentration. Our results suggest that oxygen-induced surface energy reduction is essential for reconciling the mechanistic swelling model of UN with experimental observations.

cond-mat.mtrl-sci↗

arXiv2026

The contribution of nitrogen Frenkel-pair formation to the high-temperature heat capacity of uranium mononitride

The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of $C_P(T)$, we perform large-scale molecular dynamics simulations using two interatomic potentials to quantify nitrogen diffusion and Frenkel-pair populations from 1800--2600 K. Both models show increasing anion mobility, but the Tseplyaev potential yields substantially larger Frenkel concentrations, producing a defect heat-capacity contribution of up to ~10 J/(mol-K). This defect-driven term is consistent with the curvature seen in historical correlations and recent ab initio results, suggesting that nitrogen sublattice disorder provides a plausible intrinsic mechanism for the high-temperature heat capacity of UN.

cond-mat.mtrl-sci↗

arXiv2025

Molecular-dynamics study of diffusional creep in uranium mononitride

Uranium mononitride (UN) is a promising advanced nuclear fuel due to its high thermal conductivity and high fissile density. Yet, many aspects of its mechanical behavior and microstructural features are currently unknown. In this paper, molecular dynamics (MD) simulations are used to study UN's diffusional creep. Nanometer-sized polycrystals are used to simulate diffusional creep and to calculate an effective GB width. It is found that Nabarro-Herring creep is not dominant in the temperature range of 1700$-$2000 K and that the dominant diffusional creep mechanism is Coble creep with an activation energy of 2.28 $\pm$ 0.09 eV. A method is proposed to calculate the diffusional GB width and its temperature dependence in polycrystals. The effective GB width of UN is calculated as 2.69 $\pm$ 0.08 nm. This value fits very well with the prefactor of the phenomenological Coble creep formula. It is demonstrated that the most comprehensive thermal creep model for UN can be represented as the combination of our Coble creep model and the dislocation creep model proposed by Hayes et al.

cond-mat.mtrl-sci↗

arXiv2025

Modeling of silver transport in cubic SiC: Integrating molecular dynamics, bounds averaging, and uncertainty quantification

Silver released from TRISO fuel particles can migrate through the SiC layer and deposit on reactor components, posing radiation hazards and operational challenges. Despite numerous proposed mechanisms, the precise pathway of silver transport through intact 3C-SiC remains unresolved. We present a physics-informed model for estimating the effective diffusivity of silver in polycrystalline 3C-SiC. Molecular dynamics (MD) simulations yield diffusivities for {Σ3} and {Σ9} grain boundaries (GBs), while literature values are used for other GB types and the bulk. These are combined using a bounds-averaging approach accounting for distinct GB transport properties. Bayesian inference of experimental data provides credible intervals for effective Arrhenius parameters and reveals a correlation between activation energy and pre-exponential factor. Although the homogenized model captures GB-mediated transport mechanisms, it overpredicts silver diffusivity relative to experiments. To resolve this, a multiplicative correction based on reversible trapping at nano-pores is introduced. It is derived from first principles and is shown to reproduce observed transport behavior. Sensitivity analysis identified trap desorption energy and {Σ9} GB diffusivity as dominant factors influencing Ag transport. The resulting framework provides a mechanistic description of Ag transport suitable for integration into higher-scale fuel performance models.

cond-mat.mtrl-sci↗

arXiv2025

Ab initio molecular dynamics of paramagnetic uranium mononitride (UN) using disordered local moments

This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology accurately captures the high-temperature paramagnetic state of UN, addressing the limitations of standard density functional theory (DFT) models. The AIMD+DLM model consistently predicts a cubic crystal structure for UN across all considered temperatures, aligning with experimental observations of its paramagnetic phase. Key thermophysical properties, including the lattice parameter and specific heat capacity, are computed and compared to experimental data. The calculated lattice parameter is somewhat underestimated relative to the empirical correlation, consistent with prior studies modeling UN as a ferromagnetic (FM) or antiferromagnetic (AFM) material. The specific heat capacity exhibits overestimation at low temperatures (300--500 K) and slight underestimation at higher temperatures, while closely following the experimental trend. These results highlight the accuracy and utility of the AIMD+DLM framework in modeling paramagnetic materials, which can offer insights into the influence of the magnetic state on the behavior of nuclear fuels at high temperatures.

cond-mat.mtrl-sci↗

arXiv2022

A Methodology for CHF Prediction in VVER Rod Bundles

The critical heat flux (CHF) is an important thermal-hydraulic parameter that must be determined during the design of water-cooled reactors to ensure safety of operation. In this paper, a methodology is proposed to predict the CHF in VVER rod bundles. A whole-reactor model of VVER-1000 is implemented in RELAP-SCDAPSIM, and, based on the bundle-average approach, the parameters of the hot channel are used to assess four CHF predictors (i.e., the 2006 Groeneveld look-up table (LUT), and the Bowring, W-3, Biasi, and OKB-Gidropress correlations) upon comparison with the 2011 Bobkov LUT. A brief critique is given of the correction factors for both the Groeneveld and Bobkov LUTs. The effects of channel diameter and non-uniform axial heat flux on the predicted values of CHF in subcooled conditions are also studied. The performance and time complexity of the standard and Bourke trilinear interpolation algorithms are assessed for use with LUTs in safety codes. It has been concluded that the non-uniform axial heat flux does not affect the CHF in subcooled conditions and that the Groeneveld diameter factor exponent gives better predictability of the CHF in VVER rod bundles over the Tanase and Wong exponent correlations. Additionally, the Groeneveld LUT has been found to nearly reproduces the Bobkov LUT CHF values when used in conjunction with the Bobkov heated length factor. Values of MDNBR equal to 1.83 and 1.96 can be used as thermal limits at 12\% overpower when the Bowring and W-3 correlations, respectively, are used in subcooled conditions. The standard and Bourke algorithms nearly exhibit the same average CPU time. The Bourke algorithm, however, is less affected by noise. Further research is needed to ensure the smoothness of the Bobkov LUT and to derive reactor type-dependent correction factor formulas for use with the Groeneveld LUT.

physics.flu-dyn↗