Computational thermodynamics and its applications
ZK Liu - Acta Materialia, 2020 - Elsevier
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 …
metastable or unstable, when interacting with the surroundings. In this overview …
Thermal stability of aluminum alloys
F Czerwinski - Materials, 2020 - mdpi.com
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 …
temperatures over extended service time, is becoming the next frontier for aluminum alloys …
Theory of cross phenomena and their coefficients beyond Onsager theorem
ZK Liu - Materials Research Letters, 2022 - Taylor & Francis
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 …
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives
ZK Liu - Calphad, 2023 - Elsevier
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 …
metastable, or unstable, when interacting with its surroundings. The combined law of …
First-principles calculations and CALPHAD modeling of thermodynamics
ZK Liu - Journal of phase equilibria and diffusion, 2009 - Springer
Thermodynamics is the key component of materials science and engineering. The
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …
Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH3NH3PbI3
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 …
also suffered from structural, electrical, and chemical instabilities related to the soft lattices …
First principles impurity diffusion coefficients
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 …
density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters …
Role of silicon in accelerating the nucleation of Al3 (Sc, Zr) precipitates in dilute Al–Sc–Zr alloys
C Booth-Morrison, Z Mao, M Diaz, DC Dunand… - Acta Materialia, 2012 - Elsevier
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 …
determine the impact of Si on accelerating Al3 (Sc, Zr) precipitation kinetics in dilute Al–Sc …
Diffusion of hydrogen in bcc tungsten studied with first principle calculations
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 …
tungsten. Hydrogen has low solubility in tungsten and occupies the tetrahedral interstitial …