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 …

Thermal stability, determining the material ability of retaining its properties at required
temperatures over extended service time, is becoming the next frontier for aluminum alloys …

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable, or unstable, when interacting with its surroundings. The combined law of …

Thermodynamics is the key component of materials science and engineering. The
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …

First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …

CH3NH3PbI3-based solar cells have shown remarkable progress in recent years but have
also suffered from structural, electrical, and chemical instabilities related to the soft lattices …

We report the prediction of impurity diffusion coefficients entirely from first principles, using
density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters …

The effects of adding 0.02 or 0.06 at.% Si to Al–0.06 Sc–0.06 Zr (at.%) are studied to
determine the impact of Si on accelerating Al3 (Sc, Zr) precipitation kinetics in dilute Al–Sc …

First principle calculations were used to study the hydrogen migration properties in bulk bcc
tungsten. Hydrogen has low solubility in tungsten and occupies the tetrahedral interstitial …