Thermodynamic data are essential for the understanding, developing, and processing of
materials. The CALPHAD (Calculation of Phase Diagrams) technique has made it possible …

This paper provides a comprehensive overview of state‐of‐the‐art computational
techniques to thermodynamically model magnetic and chemical order–disorder transitions …

Free energies of bulk materials are nowadays routinely computed by density functional
theory. In particular for metals, electronic excitations can significantly contribute to the free …

Major advances have been made over the past 30 years in the development of an integrated
computational materials design (ICMD) technology. The hierarchical structure of its methods …

Inelastic neutron scattering was performed on silicon powder to measure the phonon density
of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of …

Cybermaterials innovation entails an integration of Materials by Design and accelerated
insertion of materials (AIM), which transfers studio ideation into industrial manufacturing. By …

We report first-principles phonon frequencies and anharmonic thermodynamic properties of
hcp Os and Ru calculated within the quasi-harmonic approximation, including Grüneisen …

Aiming for better extrapolations and predictabilities of thermodynamic properties of
materials, new thermodynamic models are implemented in the third‐generation Calphad …

One foundational component of the integrated computational materials engineering (ICME)
and Materials Genome Initiative is the computational thermodynamics based on the …

Stacking fault energy (SFE) is of the most critical microstructure attribute for controlling the
deformation mechanism and optimizing mechanical properties of austenitic steels, while …