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Tianyu Su

Publications and source records attributed to Tianyu Su.

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StellarF: A Physics-Informed LoRA Framework for Stellar Flare Forecasting with Historical & Statistical Data

Stellar flare forecasting represents a critical frontier in astrophysics, offering profound insights into stellar activity mechanisms and exoplanetary habitability assessments. Yet the inherent unpredictability of flare activity, rooted in stellar diversity and evolutionary stages, underpins the field's core challenges: (1) sparse, incomplete, noisy lightcurve data from traditional observations; (2) ineffective multi-scale flare evolution capture via single representations; (3) poor physical interpretability in data-driven models lacking physics-informed priors. To address these challenges, we propose StellarF, a physics-informed framework synergizing general Al with astrophysical domain knowledge via three core components: a unified preprocessing pipeline for lightcurve refinement (missing-value imputation, temporal patch partitioning, adaptive sample filtering); a Low-Rank Adaptation (LoRA)-finetuned large language model (LLM) backbone enhanced by first-order difference augmentation, flare statistical information, and flare historical record modules for multimodal fusion instead of only simple representations; and a novel physics-informed loss embedding a minimum rising rate prior, appended to the cross-entropy loss, to align with flare physics. Extensive experiments on Kepler and TESS datasets show StellarF achieves state-of-the-art performance across key metrics, setting new benchmarks for flare forecasting. This work bridges general AI with astrophysics, offering a practical, physically interpretable paradigm for transient event forecasting in time-domain astronomy.

cs.LG

Short-range order influences H distribution in Fe-Ni-Cr austenitic stainless steels

Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered cubic (FCC) alloys is known to promote slip planarity, and recent studies suggest that H may amplify this localization behavior linked to inherent SRO. However, the manner in which the introduction of H affects SRO properties and, conversely, the manner that pre-existing SRO may affect H behavior, are not fully understood. In this work, a spin cluster expansion model combined with Monte Carlo simulation is employed to study the interplay between H and SRO in Fe-Ni-Cr alloys. Chemical order is quantified using Warren-Cowley SRO parameters, and the model predictions are validated against experimental data. We find that the presence of H only slightly alters the intrinsic ordering preference of the Fe-Ni-Cr alloys. As temperature decreases and the alloy evolves from disordered to ordered thermodynamic states, distinct H-metal correlations emerge. In particular, H-Ni and H-Cr pairs exhibit stronger ordering tendencies than H-Fe pairs, suggesting a selective affinity of H for certain atomic environments. On the other hand, we also find that compared to random alloys, when pre-existing SRO is present, it significantly affects the resulting H distribution by promoting local H enrichment in SRO domains. Such SRO-driven local H accumulation may facilitate slip localization and contribute to the early onset of embrittlement. These findings provide thermodynamic and structural insights into the interaction between H and SRO in austenitic stainless steels, highlighting possible implications on how the interaction between HELP and SRO brings about hydrogen embrittlement in austenitic stainless steels.

cond-mat.mtrl-sci

Nitrogen-related short-range order in Fe-Ni-Cr austenitic stainless steels: first principles and cluster expansion study

Nitrogen (N) is a key alloying element that enhances the performance of Fe-Ni-Cr austenitic stainless steels, improving austenite stability, corrosion resistance, and yield strength. However, the role of N in modifying chemical ordering, particularly short-range order (SRO) and long-range order (LRO), is complex due to the multi-sublattice nature and magnetic interactions in these alloys. In this work, we combine first-principles calculations with the spin cluster expansion (spin CE) method to systematically investigate the effects of N on chemical ordering in Fe-Ni-Cr alloys. Our atomistic models confirm a strong affinity between N and Cr, which drives the formation of N-Cr SRO and, at higher N concentrations, stabilizes M4N-type ordered phases (M = metal). Monte Carlo simulations reveal that low N concentrations promote local N-Cr or N-N SRO, while increasing N content leads to the emergence of Cr-and N-rich LRO structures. We also show that the presence of N suppresses intrinsic Fe-Cr and Ni-Cr SRO by competing with these interactions, particularly at high concentrations. The impact of Cr content on ordering diminishes as N approaches its solubility limit. These findings are consistent with experimental observations in high-N austenitic steels. Finally, we discuss the influence of kinetic and magnetic effects on SRO evolution in high-N alloys. This study provides a comprehensive framework for understanding N-driven chemical ordering and offers insights into microstructural changes during nitriding processes.

cond-mat.mtrl-sci

CLAMM: a spin CLuster expansion--Monte Carlo toolkit for Alloys and Magnetic Materials

Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, critical phenomena, and the magnetocaloric effect. Lattice models, such as the Ising, Potts, cluster expansion, and magnetic cluster expansion models, are powerful tools for studying complex magnetic alloys and compounds. In this paper we introduce CLAMM, which is a new open source toolkit for developing custom lattice models from density functional theory (DFT) data sets. The toolkit is comprised of three main components. The first component is CLAMM_Prep, a python tool that converts data sets consisting of the Vienna Ab-initio Simulation Package (VASP) DFT simulations into a compact format. The second component, CLAMM_Fit, is also python-based and uses the compact data set to parameterize a lattice model, chosen from a set of available options (cluster expansion, Ising, and others). The third component is CLAMM_MC, which is a C++ Monte Carlo solver for generating ensembles of configurations, accounting for both magnetic and alloy configurational entropies, at different temperatures. These ensembles and their analysis can be used for simulating phase transformations and constructing phase diagrams. The code can also be used for generating special quasi-random structures and structures with user-defined short-range order. This document provides a comprehensive overview of each CLAMM tool in order to demonstrate CLAMM's potential for the computational materials community.

cond-mat.mtrl-sci

Dismai-Bench: Benchmarking and designing generative models using disordered materials and interfaces

Generative models have received significant attention in recent years for materials science applications, particularly in the area of inverse design for materials discovery. However, these models are usually assessed based on newly generated, unverified materials, which provide a narrow evaluation of a model's performance. Also, current efforts for inorganic materials have predominantly focused on small crystals, even though the capability to generate large disordered structures would significantly expand the applicability of generative modeling. In this work, we present the Disordered Materials & Interfaces Benchmark (Dismai-Bench), a generative model benchmark that uses datasets of disordered alloys, interfaces, and amorphous silicon (256-264 atoms per structure). Models are trained on each dataset independently, and evaluated through direct structural comparisons between training and generated structures. Benchmarking was performed on two graph diffusion models and two (coordinate-based) U-Net diffusion models. The graph models were found to significantly outperform the U-Net models due to the higher expressive power of graphs. While noise in the less expressive models can assist in discovering materials by facilitating exploration beyond the training distribution, these models face significant challenges when confronted with more complex structures. To further demonstrate the benefits of this benchmarking in the development process of a generative model, we considered the case of developing a point-cloud-based generative adversarial network (GAN) to generate low-energy disordered interfaces. We show that the best performing architecture, CryinGAN, outperforms the U-Net models, and is competitive against the graph models despite its lack of invariances and weaker expressive power. This work provides a new framework and insights to guide the development of future generative models.

cond-mat.mtrl-sci

First-principles and cluster expansion study of the effect of magnetism on short-range order in Fe-Ni-Cr austenitic stainless steels

Short-range order (SRO) alters the mechanical properties of technologically relevant structural materials such as medium/high entropy alloys and austenitic stainless steels. In this study, we present a generalized spin cluster expansion (CE) model and show that magnetism is a primary factor influencing the level of SRO present in austenitic Fe-Ni-Cr alloys. The spin CE consists of a chemical cluster expansion combined with an Ising model for Fe-Ni-Cr alloys. It explicitly accounts for local magnetic exchange interactions, thereby capturing the effects of finite temperature magnetism on SRO. Model parameters are obtained by fitting to a first-principles data set comprising both chemically and magnetically diverse FCC configurations. The magnitude of the magnetic exchange interactions are found to be comparable to the chemical interactions. Compared to a conventional implicit magnetism CE built from only magnetic ground state configurations, the spin CE shows improved performance on several experimental benchmarks over a broad spectrum of compositions, particularly at higher temperatures due to the explicit treatment of magnetic disorder. We find that SRO is strongly influenced by alloy Cr content, since Cr atoms prefer to align antiferromagnetically with nearest neighbors but become magnetically frustrated with increasing Cr concentration. We predict that increasing the Cr concentration in typical austenitic stainless steels promotes the formation of SRO and increases order-disorder transition temperatures. This study underscores the significance of considering magnetic interactions explicitly when exploring the thermodynamic properties of complex transition metal alloys. It also highlights guidelines for customizing SRO through adjustments of alloy composition.

cond-mat.mtrl-sci

Diversity beyond density: experienced social mixing of urban streets

Urban density, in the form of residents' and visitors' concentration, is long considered to foster diverse exchanges of interpersonal knowledge and skills, which are intrinsic to sustainable human settlements. However, with current urban studies primarily devoted to city and district-level analysis, we cannot unveil the elemental connection between urban density and diversity. Here we use an anonymized and privacy-enhanced mobile data set of 0.5 million opted-in users from three metropolitan areas in the U.S to show that at the scale of urban streets, density is not the only path to diversity. We represent the diversity of each street with the Experienced Social Mixing (ESM), which describes the chances of people meeting diverse income groups throughout their daily experience. We conduct multiple experiments and show that the concentration of visitors only explains 26% of street-level ESM. However, adjacent amenities, residential diversity, and income level account for 44% of the ESM. Moreover, using longitudinal business data, we show that streets with an increased number of food businesses have seen an increased ESM from 2016 to 2018. Lastly, although streets with more visitors are more likely to have crime, diverse streets tend to have fewer crimes. These findings suggest that cities can leverage many tools beyond density to curate a diverse and safe street experience for people.

physics.soc-ph