arXiv subjects

Eric A. Walker

Publications and source records attributed to Eric A. Walker.

4 recordsLinked to original sources

arXiv2026

Damage Prediction of Sintered {\alpha}-SiC Using Thermo-mechanical Coupled Fracture Model

A three-way coupled thermo-mechanical fracture model is presented to predict the damage of brittle ceramics, in particular {\alpha}-SiC, over a wide range of temperatures (20-1400 C). Predicting damage over such a range of temperatures is crucial for thermal protection systems for many systems such as spacecraft. The model, which has been implemented in MOOSE, is divided into three modules: elasticity, damage phase field, and heat conduction. Analytical approaches for determining crack length scales are presented for both simple tension and simple shear. Validation tests are conducted for both flexural strength and fracture toughness over the specified range of temperatures. Flexural strength simulation results fall within the uncertainty region of the experimental data, and mode I fracture toughness simulation results are also in agreement with the experimental data. Mode II and mixed mode fracture toughness simulations results are presented with the modified G-criterion. Finally, the parallel computing capabilities of the model is considered in various scalability tests.

cond-mat.mtrl-sci↗

arXiv2026

The effect of chemical vapor infiltration process parameters on flexural strength of porous {\alpha}-SiC: A numerical model

The flexural strength variability of {\alpha}-SiC based ceramics at elevated temperatures creates the need for an Integrated Computational Materials Engineering (ICME) framework that relates the strength of a specimen directly to its manufacturing process. To create this ICME framework a model must first be developed which establishes a relationship between the chemical vapor infiltration (CVI) process and parameters, the resulting mesoscale pores, and the overall macroscale flexural strength. Here a nonlinear single pore model of CVI is developed used in conjunction with a four-way coupled themo-mechanical damage model. The individual components of the model are tested and a sample system under a four-point bending test is explored. Results indicate that specimens with an initial porosity greater than 30% require temperatures below 1273 K to maintain structural integrity, while those with initial porosities less than 30% are temperature-independent, allowing for optimization of the CVI processing time without compromising strength.

cond-mat.mtrl-sci↗

arXiv2019

Bayesian Design of Experiments: Implementation, Validation and Application to Chemical Kinetics

Bayesian experimental design (BED) is a tool for guiding experiments founded on the principle of expected information gain. I.e., which experiment design will inform the most about the model can be predicted before experiments in a laboratory are conducted. BED is also useful when specific physical questions arise from the model which are answered from certain experiments but not from other experiments. BED can take two forms, and these two forms are expressed in three example models in this work. The first example takes the form of a Bayesian linear regression, but also this example is a benchmark for checking numerical and analytical solutions. One of two parameters is an estimator of the synthetic experimental data, and the BED task is choosing among which of the two parameters to inform (limited experimental observability). The second example is a chemical reaction model with a parameter space of informed reaction free energy and temperature. The temperature is an independent experimental design variable explored for information gain. The second and third examples are of the form of adjusting an independent variable in the experimental setup. The third example is a catalytic membrane reactor similar to a plug-flow reactor. For this example, a grid search over the independent variables, temperature and volume, for the greatest information gain is conducted. Also, maximum information gain is conducted is optimized with two algorithms: the differential evolution algorithm and steepest ascent, both of which benefitted in terms of initial guess from the grid search.

physics.chem-ph↗

arXiv2017

Identifying Active Sites of the Water-Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty

A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechanisms in catalysis. Three hypotheses regarding the active site for the water-gas shift reaction on Pt/TiO2 catalysts are tested - Pt(111), an edge interface site, and a corner interface site. Uncertainties associated with DFT calculations and model errors of microkinetic models of the active sites are informed and verified using Bayesian inference and predictive validation. Significant evidence is found for the role of the oxide support in the mechanism. Positive evidence is found in support of the edge interface active site over the corner interface site. For the edge interface site, the CO-promoted redox mechanism is found to be the dominant pathway and only at temperatures above 573 K does the classical redox mechanism contribute significantly to the overall rate. At all reaction conditions, water and surface O-H bond dissociation steps at the Pt/TiO2 interface are the main rate controlling steps.

physics.chem-ph↗