Related papers: Bayesian Uncertainty Quantification and Informatio…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
Climate models are generally calibrated manually by comparing selected climate statistics, such as the global top-of-atmosphere energy balance, to observations. The manual tuning only targets a limited subset of observational data and…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
In the presence of modeling errors, the mainstream Bayesian methods seldom give a realistic account of uncertainties as they commonly underestimate the inherent variability of parameters. This problem is not due to any misconception in the…
This work demonstrates how first-principles thermodynamic research within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To address the issue of Bayesian prior selection, knowledge of…
Bayesian methods have been very successful in quantifying uncertainty in physics-based problems in parameter estimation and prediction. In these cases, physical measurements y are modeled as the best fit of a physics-based model…
Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…
Bayesian causal inference offers a principled approach to policy evaluation of proposed interventions on mediators or time-varying exposures. We outline a general approach to the estimation of causal quantities for settings with…
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
Calibration or parameter identification is used with computational mechanics models related to observed data of the modeled process to find model parameters such that good similarity between model prediction and observation is achieved. We…
Critical decisions frequently rely on high-dimensional output from complex computer simulation models that show intricate cross-variable, spatial and temporal dependence structures, with weather and climate predictions being key examples.…
Accurate comparisons between theoretical models and experimental data are critical for scientific progress. However, inferred physical model parameters can vary significantly with the chosen physics model, highlighting the importance of…
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe Gibbs energy of pure elements down to 0 K, extending from…
Numerical modeling of morphodynamics presents significant challenges in engineering due to uncertainties arising from inaccurate inputs, model errors, and limited computing resources. Accurate results are essential for optimizing strategies…
In the present work, a rate-dependent cohesive zone model for the fracture of polymeric interfaces is presented. Inverse calibration of parameters for such complex models through trial and error is computationally tedious due to the large…
In the framework of BEPU (Best Estimate plus Uncertainty) methodology, the uncertainties involved in the simulations must be quantified to prove that the investigated design is acceptable. The output uncertainties are usually calculated by…
The tilted-wave interferometer is a promising technique for the development of a reference measurement system for the highly accurate form measurement of aspheres and freeform surfaces. The technique combines interferometric measurements,…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…