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We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomic potentials to increase the size of the simulation box and…

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to…

To control part quality, it is critical to analyze pore generation mechanisms, laying theoretical foundation for future porosity control. Current porosity analysis models use machine setting parameters, such as laser angle and part pose.…

We developed a method for measuring the similarity between materials, focusing on specific physical properties. The obtained information can be utilized to understand the underlying mechanisms and to support the prediction of the physical…

The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…

Spreading uniform and dense layers is of paramount importance to creating high-quality components using powder bed additive manufacturing (AM). Blade-like tools are often employed for spreading powder metal feedstocks, especially in laser…

Mixture Density Networks are a tried and tested tool for modelling conditional probability distributions. As such, they constitute a great baseline for novel approaches to this problem. In the standard formulation, an MDN takes some input…

Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…

As an example for history dependent mechanical behaviour of cohesive powders experiments and computer simulations of uniaxial consolidation are compared. Some samples were precompacted transversally to the consolidation direction and hence…

We develop a Machine Learning Inversion method for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer…

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…

Inferring linear relationships lies at the heart of many empirical investigations. A measure of linear dependence should correctly evaluate the strength of the relationship as well as qualify whether it is meaningful for the population.…

This research leverages Conformal Prediction (CP) in the form of Conformal Predictive Systems (CPS) to accurately estimate uncertainty in a suite of machine learning (ML)-based radio metric models [1] as well as in a 2-D map-based ML path…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

The application of machine learning in materials presents a unique challenge of dealing with scarce and varied materials data - both experimental and theoretical. Nevertheless, several state-of-the-art machine learning models for materials…

In solid mechanics, Data-driven approaches are widely considered as the new paradigm that can overcome the classic problems of constitutive models such as limiting hypothesis, complexity, and high dependence on training data. However,…

Computer model calibration typically operates by choosing parameter values in a computer model so that the model output faithfully predicts reality. By using performance targets in place of observed data, we show that calibration techniques…

Strengthening of materials and preventing abrupt fracture are really challenging jobs in the field of engineering and material science. Such problems can be resolved by using composite materials. In this work, we have studied the fracture…

Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…