Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. In this overview …

Successful design of materials and manufacturing processes requires the availability of
reliable materials data. Commercial alloys usually contain a large number of elements, and …

The purpose of this article is to give a set of recommendations to producers of assessed
thermodynamic data, who may be involved in either the critical evaluation of limited …

We analyze the experimentally determined phase diagram of a γD–βB1 crystallin mixture.
Proteins are described as dumbbells decorated with attractive sites to allow inter-particle …

A new framework of thermodynamic modeling is proposed by introducing the concept of
differentiable programming, where all the thermodynamic observables including both …

Effective initial sampling plays an important role in capturing key details about the energy
surfaces of multi-component, multi-sublattice phases for the purposes of accurate …

A new algorithm to calculate binary phase diagrams is described. The condition numbers of
phase matrices are analyzed, which can explain the stability during iterations. The linear …

A new unified approach to Gibbs energy minimization is introduced. While it has only been
tested on binary and ternary systems so far, it has a built in capability of handling arbitrary …

This thesis deals with an investigation of polymorphism in both solid and liquid state of
sulphur. Emphasis has been put on the polymer transition of liquid sulphur. From a short …

An efficient method for computing two-phase equilibria in multicomponent alloys is
proposed. It relies on a hybrid scheme using as a first step the Quick Hull algorithm with the …