During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Intrinsic stacking fault energy (SFE) values of γ-Fe and AISI 304 austenitic stainless steels
were determined as a function of carbon and nitrogen content using ab initio calculations. In …

Thermodynamic data for crystalline white and grey tin were assessed using an extended
Einstein model from 0 K. Ab-initio simulations in the framework of density functional theory …

CpFit program for joint approximation of heat capacities and enthalpies (heat contents) by
means of Einstein-Planck functions sum has been developed. It uses algorithms for …

Thermodynamic data for the crystalline and liquid phases of pure lead were critically
assessed. A thermodynamic description was obtained using an extended Einstein model for …

In developing the next generation of Calphad databases, new models are used in which
each term contributing to the Gibbs energy has a physical meaning. To continue the …

Abstract The binary systems Fe–Mn, Fe–Ti and Mn–Ti play remarkable roles in the
development of numerous structural and functional materials. As their properties are closely …

In developing the third generation of Calphad databases, the next step after proper
description of the unaries is to assess higher-order systems, ie binaries, ternaries etc. A new …

In connection to developing the third generation of Calphad databases a new
thermodynamic description is presented for unary carbon. Models used in this work have …

The third-generation thermodynamic database that adopts the physics-based models over a
wide temperature range is being developed in an attempt to increase the predictability and …