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Raj Mahat

Publications and source records attributed to Raj Mahat.

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Amortized Posteriors for Estimation of Material Constitutive Parameters from Multimodal Measurements on Small Punch Tests

Bayesian calibration of material constitutive parameters from multimodal mechanical test data is often limited by the need to specify a joint likelihood across measurement modalities that differ in dimensionality, noise structure, and physical units. The resulting posteriors are often broad or strongly correlated, causing standard Markov Chain Monte Carlo (MCMC) samplers to mix poorly. Here, we present an amortized, likelihood-free framework that combines Gaussian process (GP) surrogates with Conditional Flow Matching (CFM) to learn conditional posteriors over constitutive parameters directly from synthetic multimodal parameter--observation pairs, avoiding hand-crafted likelihoods and repeated MCMC sampling. Once trained, the GP--CFM model generates posterior samples for each new specimen at negligible cost. The utility of this novel approach is demonstrated in this paper by estimating the values of Young's modulus and yield strength from the early portion of the force--displacement ($F$--$D$) curve and a Digital Image Correlation (DIC)-based displacement field measured in a Small Punch Test (SPT). It is observed that the $F$--$D$ data alone produce broad posteriors, consistent with limited parameter discrimination in the global response. Adding the DIC-measured displacement field was seen to contract the posteriors and shift them towards the independently measured tensile reference values. This work establishes a robust likelihood-free framework for the inference of material constitutive parameters from multimodal data, demonstrated through SPT--DIC integration.

cond-mat.stat-mech

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

Illustrating an Effective Workflow for Accelerated Materials Discovery

Algorithmic materials discovery is a multi-disciplinary domain that integrates insights from specialists in alloy design, synthesis, characterization, experimental methodologies, computational modeling, and optimization. Central to this effort is a robust data management system paired with an interactive work platform. This platform should empower users to not only access others data but also integrate their analyses, paving the way for sophisticated data pipelines. To realize this vision, there is a need for an integrative collaboration platform, streamlined data sharing and analysis tools, and efficient communication channels. Such a collaborative mechanism should transcend geographical barriers, facilitating remote interaction and fostering a challenge-response dynamic. In this paper, we present our ongoing efforts in addressing the critical challenges related to an accelerated Materials Discovery Framework as a part of the High-Throughput Materials Discovery for Extreme Conditions Initiative. Our BIRDSHOT Center has successfully harnessed various tools and strategies, including the utilization of cloud-based storage, a standardized sample naming convention, a structured file system, the implementation of sample travelers, a robust sample tracking method, and the incorporation of knowledge graphs for efficient data management. Additionally, we present the development of a data collection platform, reinforcing seamless collaboration among our team members. In summary, this paper provides an illustration and insight into the various elements of an efficient and effective workflow within an accelerated materials discovery framework while highlighting the dynamic and adaptable nature of the data management tools and sharing platforms.

cond-mat.mtrl-sci