Software tools for high-throughput CALPHAD from first-principles data
We present a set of software tools that largely automate the process of converting ab initio
data into thermodynamic databases that can readily be imported into standard …
data into thermodynamic databases that can readily be imported into standard …
Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2
Abstract Structure and thermodynamics of pure cubic ZrO2 and HfO2 were studied
computationally and experimentally from their tetragonal to cubic transition temperatures …
computationally and experimentally from their tetragonal to cubic transition temperatures …
Structure and thermal expansion of Lu2O3 and Yb2O3 up to the melting points
A Pavlik III, SV Ushakov, A Navrotsky… - Journal of Nuclear …, 2017 - Elsevier
Abstract Knowledge of thermal expansion and high temperature phase transformations is
essential for prediction and interpretation of materials behavior under the extreme conditions …
essential for prediction and interpretation of materials behavior under the extreme conditions …
Energetics of reactions between ceramic coating materials and their binary oxide components with silicate melts
This paper summarizes our previous and current studies of using high‐temperature
calorimetry to investigate the energetics of reactions of ceramic coating materials (eg, yttrium …
calorimetry to investigate the energetics of reactions of ceramic coating materials (eg, yttrium …
Melting temperature prediction via first principles and deep learning
QJ Hong - Computational Materials Science, 2022 - Elsevier
Melting is a high temperature process that requires extensive sampling of configuration
space, thus making melting temperature prediction computationally very expensive and …
space, thus making melting temperature prediction computationally very expensive and …
Measurements of density of liquid oxides with an aero-acoustic levitator
Densities of liquid oxide melts with melting temperatures above 2000° C are required to
establish mixing models in the liquid state for thermodynamic modeling and advanced …
establish mixing models in the liquid state for thermodynamic modeling and advanced …
Integrating computational and experimental thermodynamics of refractory materials at high temperature
We develop new computational and experimental methods to determine materials
properties at high temperature, such as melting temperature, heat of fusion, heat capacity …
properties at high temperature, such as melting temperature, heat of fusion, heat capacity …
Thermal Expansion and Enthalpies of Phase Transformation and Fusion of Er2O3 and Tm2O3 from Experiment and Computation
SV Ushakov, QJ Hong, A Pavlik III… - Chemistry of …, 2024 - ACS Publications
Erbium and thulium sesquioxides are the only lanthanide oxides that exhibit premelting
cubic-hexagonal (C–H) phase transformation. The enthalpies of phase transitions and …
cubic-hexagonal (C–H) phase transformation. The enthalpies of phase transitions and …
Functionalized MWCNT-integrated natural clay nanosystem: a promising eco-friendly capacitor for energy storage applications
This study delves into the structural and morphological characteristics of MWCNT-doped
natural kaolinite nano clays, leading to significant changes in their electrical and …
natural kaolinite nano clays, leading to significant changes in their electrical and …
Rapid dendritic growth kinetics of primary phase within supercooled Zr-V alloy at electrostatic levitation state
CH Zheng, DN Liu, H Liao, L Hu, HP Wang - Journal of Materials Science & …, 2025 - Elsevier
The liquid Zr 100− x V x (x= 8.6, 16.5, 30) alloys were undercooled to the maximum
undercooling of 364 K (0.18 TL), 405 K (0.21 TL), and 375 K (0.21 TL), respectively, by using …
undercooling of 364 K (0.18 TL), 405 K (0.21 TL), and 375 K (0.21 TL), respectively, by using …