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Nicolas Flores

Publications and source records attributed to Nicolas Flores.

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A BRAVE Alloy Design Campaign (Bayesian Risk-aware Alloy discoVery and Exploration)

In constrained alloy optimization, the compositions with the highest performance potential often reside at the boundary of phase stability -- where the risk of experimental failure is also highest. This work demonstrates this principle through a risk-aware Bayesian optimization campaign on single-phase FCC high-entropy alloys in the Al-V-Cr-Mn-Fe-Co-Ni-Cu system. A learned feasibility classifier, integrated directly into the multi-objective acquisition function, probabilistically penalizes candidates likely to produce failed experiments while preserving access to high-performing boundary compositions. From approximately 27,000 CALPHAD-screened candidates, 48 alloys were synthesized over three closed-loop iterations targeting five objectives (yield strength, UTS/YS ratio, strain at UTS, dynamic-to-quasi-static hardness ratio, and simulated depth of penetration), exploring 0.12\% of the feasible space. Two compositional regimes emerged: a V-rich, Ni-rich high-strength regime (UTS up to ${\sim}1480$~MPa at 50% elongation) and a Mn-containing high-ductility regime (UTS/YS up to 4.20 at $>$50% elongation). Among feasible alloys, vanadium simultaneously drives yield strength ($r = 0.84$) and sigma-phase formation ($r = 0.54$ with infeasibility); at V = 24~at.%, the three strongest alloys and three sigma failures share the same compositional point. Additionally, the strongest performing alloys cluster in a narrow region of compositional space (V $\geq$ 20 at.%, Ni $\geq$ 36 at.%), representing ${\sim}100$ of $27,074$ feasible candidates -- a probability of $P \approx 6.5 \times 10^{-6}$ under random sampling. This dual role -- consistent with the KKT prediction that constrained optima lie on active constraint boundaries -- required feasibility-aware acquisition to access; hard filtering would have excluded this region entirely.

cond-mat.mtrl-sci

Data Driven Insights into Composition Property Relationships in FCC High Entropy Alloys

Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data presents significant challenges for predictive property modeling. Given the vast design space of these alloys, uncovering the underlying patterns is essential yet difficult, requiring advanced methods capable of learning from limited and heterogeneous datasets. This work presents several sensitivity analyses, highlighting key elemental contributions to mechanical behavior, including insights into the compositional factors associated with brittle and fractured responses observed during nanoindentation testing in the BIRDSHOT center NiCoFeCrVMnCuAl system dataset. Several encoder decoder based chemistry property models, carefully tuned through Bayesian multi objective hyperparameter optimization, are evaluated for mapping alloy composition to six mechanical properties. The models achieve competitive or superior performance to conventional regressors across all properties, particularly for yield strength and the UTS/YS ratio, demonstrating their effectiveness in capturing complex composition property relationships.

cond-mat.mtrl-sci

Accurate and Uncertainty-Aware Multi-Task Prediction of HEA Properties Using Prior-Guided Deep Gaussian Processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys(HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the fitting performance of four prominent surrogate models conventional Gaussian Processes(cGP), Deep Gaussian Processes(DGP), encoder-decoder neural networks for multi-output regression and XGBoost applied to a hybrid dataset of experimental and computational properties in the AlCoCrCuFeMnNiV HEA system. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic and quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical and deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials informatics. Our findings illustrate that DGP infused with machine learning-based prior outperform other surrogates by effectively capturing inter-property correlations and input-dependent uncertainty. This enhanced predictive accuracy positions advanced surrogate models as powerful tools for robust and data-efficient materials design.

cs.LG