arXiv subjects

Nuohao Liu

Publications and source records attributed to Nuohao Liu.

5 recordsLinked to original sources

arXiv2026

Thermal Transport in SiC with Intrinsic Defects and Mg Transmutation Products

Silicon carbide is a leading candidate material for advanced nuclear energy systems, but irradiation-induced defects and transmutation products can severely degrade its thermal conductivity. In fusion environments, Mg is predicted to be a major solid transmutant in SiC, yet it is not well understood how different Mg-related defects affect phonon transport. Here, we develop a machine-learning interatomic potential, MLIP4SiC-Mg, for 3C-SiC containing intrinsic point defects, Mg-related defects, and Mg-defect complexes. The potential is trained on a large DFT dataset and reproduces DFT energies, forces, equation-of-state behavior, phonon dispersions, and lattice thermal conductivities with near-DFT accuracy. Combined with Green-Kubo molecular dynamics, force-error correction, and a resistance-based treatment for dilute defective systems, MLIP4SiC-Mg enables quantitative thermal-conductivity calculations in large defective supercells. The corrected thermal conductivity of pristine 3C-SiC is 421 W/(mK) at 300 K, in good agreement with available experimental data. All defects considered strongly reduce thermal conductivity, but their scattering strengths are highly configuration dependent. V_C and Mg_TC act as strong phonon scatterers, whereas isolated Mg_Si is comparatively weak. Residual thermal resistivity analysis shows that defect-induced thermal resistance is not strictly linear with concentration and should be treated as an effective temperature- and concentration-dependent scattering metric. Mg_Si-V_C clustering enhances scattering relative to isolated Mg_Si, but reduces the total excess resistance relative to spatially separated Mg_Si and V_C defects. These results clarify the configuration-dependent role of Mg transmutation in irradiation-degraded SiC and provide an atomistic framework for quantifying defect-controlled heat transport in nuclear ceramics.

cond-mat.mtrl-sci↗

arXiv2026

Improving Combined Detection and Classification of TEM Defects via Mask-Conditioned Latent Diffusion Augmentation

Analyzing microstructural defects in transmission electron microscopy (TEM) images, particularly in irradiated metal alloys, is often limited by the availability of high-quality, labeled data. To address this, we introduce a generative data augmentation approach using a mask-conditioned latent diffusion model (LDM) for synthesizing realistic TEM images with controllable, automatically labeled multi-class defect masks. Without requiring manual annotations for generation, our method enables the creation of synthetic image-mask pairs by sampling distributions learned from experimental masks. These generated data were used to augment small experimental datasets of varying sizes (10, 50, and 100 labeled experimental images) to train a Mask Regional Convolutional Neural Network (R-CNN) model for defect detection and classification. Our results show that generative augmentation yields small overall model performance improvements, with up to a 0.02 gain in the harmonic mean of detection and classification F1 scores. However, we also find that the relative contributions to detection and classification improvement depend on the specific train/test data split. These findings highlight the potential of targeted generative models to enhance deep learning performance in data-scarce microscopy-based image quantification tasks.

cs.CV↗

arXiv2026

Physics-Grounded Understanding of Thermal Boundary Conductance between Ga$_2$O$_3$ and SiC from a Feedforward Neural Network Potential

Ga$_2$O$_3$/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic interfacial transport remains limited, particularly for ideally synthesized materials with defect-free interfacial contact. First-principles simulations are too expensive at relevant length and time scales, while empirical Molecular Dynamics (MD) potentials often lack transferability across oxide and carbide bonding environments. We develop a unified feedforward neural network potential and validate it against density-functional data, bulk phonon dispersions, and anisotropic thermal-conductivity trends in both $\beta$-Ga$_2$O$_3$ and SiC. Nonequilibrium simulations show that TBC decreases with transport length, increases with temperature, and is consistently higher for Ga$_2$O$_3$$(\bar{2}01)$/SiC(0001) than for Ga$_2$O$_3$(100)/SiC(0001). These trends are explained by attenuation of long-mean-free-path carriers, enhanced incoherent and anharmonic interfacial exchange within broadly unchanged spectral channels, and stronger bonding and vibrational coupling at the $(\bar{2}01)$ interface. The results show how a single transferable feedforward neural network potential can enable large-scale transport prediction and physics-grounded mechanistic understanding of thermal boundary conductance. Code for NEP training and simulation workflows is available at the project repository https://github.com/knowhow07/TBC_Ga2O3_SiC.git

cond-mat.mtrl-sci↗

arXiv2024

Deep Learning for Longitudinal Gross Tumor Volume Segmentation in MRI-Guided Adaptive Radiotherapy for Head and Neck Cancer

Accurate segmentation of gross tumor volume (GTV) is essential for effective MRI-guided adaptive radiotherapy (MRgART) in head and neck cancer. However, manual segmentation of the GTV over the course of therapy is time-consuming and prone to interobserver variability. Deep learning (DL) has the potential to overcome these challenges by automatically delineating GTVs. In this study, our team, $\textit{UW LAIR}$, tackled the challenges of both pre-radiotherapy (pre-RT) (Task 1) and mid-radiotherapy (mid-RT) (Task 2) tumor volume segmentation. To this end, we developed a series of DL models for longitudinal GTV segmentation. The backbone of our models for both tasks was SegResNet with deep supervision. For Task 1, we trained the model using a combined dataset of pre-RT and mid-RT MRI data, which resulted in the improved aggregated Dice similarity coefficient (DSCagg) on an internal testing set compared to models trained solely on pre-RT MRI data. In Task 2, we introduced mask-aware attention modules, enabling pre-RT GTV masks to influence intermediate features learned from mid-RT data. This attention-based approach yielded slight improvements over the baseline method, which concatenated mid-RT MRI with pre-RT GTV masks as input. In the final testing phase, the ensemble of 10 pre-RT segmentation models achieved an average DSCagg of 0.794, with 0.745 for primary GTV (GTVp) and 0.844 for metastatic lymph nodes (GTVn) in Task 1. For Task 2, the ensemble of 10 mid-RT segmentation models attained an average DSCagg of 0.733, with 0.607 for GTVp and 0.859 for GTVn, leading us to $\textbf{achieve 1st place}$. In summary, we presented a collection of DL models that could facilitate GTV segmentation in MRgART, offering the potential to streamline radiation oncology workflows. Our code and model weights are available at https://github.com/xtie97/HNTS-MRG24-UWLAIR.

eess.IV↗

arXiv2023

Amorphous shear bands in crystalline materials as drivers of plasticity

Traditionally, the formation of amorphous shear bands (SBs) in crystalline materials has been undesirable, because SBs can nucleate voids and act as precursors to fracture. They also form as a final stage of accumulated damage. Only recently SBs were found to form in undefected crystals, where they serve as the primary driver of plasticity without nucleating voids. Here, we have discovered trends in materials properties that determine when amorphous shear bands will form and whether they will drive plasticity or lead to fracture. We have identified the materials systems that exhibit SB deformation, and by varying the composition, we were able to switch from ductile to brittle behavior. Our findings are based on a combination of experimental characterization and atomistic simulations, and they provide a potential strategy for increasing toughness of nominally brittle materials.

cond-mat.mtrl-sci↗