Related papers: Rapid screening of high-throughput ground state pr…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which…
The phase field paradigm, in combination with a suitable variational structure, has opened a path for using Griffith's energy balance to predict the fracture of solids. These so-called phase field fracture methods have gained significant…
We develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of…
Modeling phase change problems numerically is vital for understanding many natural (e.g., ice formation, steam generation) and engineering processes (e.g., casting, welding, additive manufacturing). Almost all phase change materials (PCMs)…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
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…
Statistical thermodynamics delivers the probability distribution of the equilibrium state of matter through the constrained maximization of a special functional, entropy. Its elegance and enormous success have led to numerous attempts to…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
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…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Recently, it has been demonstrated experimentally that adaptive estimation of a continuously varying optical phase provides superior accuracy in the phase estimate compared to static estimation. Here, we show that the mean-square error in…
We study the identification of quantum phases of matter, at zero temperature, when only part of the phase diagram is known in advance. Following a supervised learning approach, we show how to use our previous knowledge to construct an…
Global dynamics in nonlinear stochastic systems is often difficult to analyze rigorously. Yet, many excellent numerical methods exist to approximate these systems. In this work, we propose a method to bridge the gap between computation and…
At low temperatures ultrasoft particle systems develop interesting phases via the self-assembly of particle clusters. In this study we develop a general zero-temperature analysis fully characterizing the ground state of such models in two…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…
A simple framework is presented for unified applications in various fields of colloidal research, with minimal additional concepts & definitions. Several case studies concerning glass transition & crystallization are provided under the…
Identifying phase transitions is one of the key challenges in quantum many-body physics. Recently, machine learning methods have been shown to be an alternative way of localising phase boundaries also from noisy and imperfect data and…