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We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
The problem of identifying the phase of a given system for a certain value of the temperature can be reformulated as a classification problem in Machine Learning. Taking as a prototype the Ising model and using the Support Vector Machine as…
We propose a systematic methodology to identify the topological phase transition through a self-supervised machine learning model, which is trained to correlate system parameters to the non-local observables in time-of-flight experiments of…
The state of a sample during crystal growth from high temperature solutions is not accessible in conventional furnace systems. An optimization of the growth parameters often requires arduous trial and error procedures in particular in case…
Superconductors have been among the most fascinating substances, as the fundamental concept of superconductivity as well as the correlation of critical temperature and superconductive materials have been the focus of extensive investigation…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
We present a data-driven, differentiable neural network model designed to learn the temperature field, its gradient, and the cooling rate, while implicitly representing the melt pool boundary as a level set in laser powder bed fusion. The…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
Structural system identification in the presence of thermal loads is challenging, as unmeasured or poorly modeled thermal effects can mask or mimic damage, leading to unreliable conclusions. This work presents an optimization-driven,…
Accelerated cooling is a key technology in producing thermomechanically controlled processed (TMCP) steel plates. In a TMCP process hot plates are subjected to a strong cooling what results in a complex microstructure leading to increased…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Precise temperature measurement at micro/nanoscale is crucial across various domains including physical sciences, chemical processes, industrial production, medical diagnosis, weather forecasting, electronics, and biology. Micro/nanoscale…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
A novel approach to calibrate the sensitivity of a differential thermometer, consisting of several thermocouples connected in series (thermopile), has been developed. The goal of this method is to increase the accuracy of small temperature…
The indirect prediction of shrinkage induced solidification defects is considered in this study. The previously suggested criterion function methods, in particular the Pellini and Niyama criteria are analyzed in details, and their…
In this laboratory-based study, a plate was designed, manufactured and then characterised thermally and dimensionally using a thermal imager. This plate comprised a range of known scratch, dent, thinning and pitting artefacts as mimics of…
We introduce a numerical workflow to model and simulate transient close-contact melting processes based on the space-time finite element method. That is, we aim at computing the velocity at which a forced heat source melts through a…
The number of electrified powertrains is ever increasing today towards a more sustainable future; thus, it is essential that unwanted failures are prevented, and a reliable operation is secured. Monitoring the internal temperatures of…