Experimental methods in chemical engineering: Density functional theory
Density functional theory (DFT) computations apply to physics, chemistry, material science,
and engineering. In chemical engineering, DFT identifies material structure and properties …
and engineering. In chemical engineering, DFT identifies material structure and properties …
[HTML][HTML] The Calphad method and its role in material and process development
UR Kattner - Tecnologia em metalurgia, materiais e mineracao, 2016 - ncbi.nlm.nih.gov
Successful design of materials and manufacturing processes requires the availability of
reliable materials data. Commercial alloys usually contain a large number of elements, and …
reliable materials data. Commercial alloys usually contain a large number of elements, and …
ICME approach to explore equiatomic and non-equiatomic single phase BCC refractory high entropy alloys
High entropy alloys made from refractory metals, commonly known as refractory high
entropy alloys (RHEAs) are potential candidates for high-temperature applications beyond …
entropy alloys (RHEAs) are potential candidates for high-temperature applications beyond …
Thermodynamic reassessment of the Al–Zr binary system
R Tamim, K Mahdouk - Journal of Thermal Analysis and Calorimetry, 2018 - Springer
Based on the data of the literature reports, the Al–Zr binary system has been re-assessed
thermodynamically through the CALPHAD (CALculations of PHAse Diagram) approach …
thermodynamically through the CALPHAD (CALculations of PHAse Diagram) approach …
Temperature and oxygen adsorption coupling effects upon the surface tension of liquid metals
An accurate knowledge of the surface tension of liquid metals is critical for many theoretical
and practical applications, especially in the current context of emerging growth of …
and practical applications, especially in the current context of emerging growth of …
New criteria for predicting compositions with high glass-forming ability in Zr–Co–Al alloys
AV Maiorova, TV Kulikova, AS Bykov - Journal of Non-Crystalline Solids, 2022 - Elsevier
We show that the widespread parameters P HS, P HSS and δ related with mixing enthalpy,
mismatch entropy, configurational entropy and atom size difference do not provide proper …
mismatch entropy, configurational entropy and atom size difference do not provide proper …
Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials
K Lee, Y Park, S Han - Physical Review Materials, 2022 - APS
While several studies confirmed that machine-learned potentials (MLPs) can provide
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …
An updated thermodynamic modeling of the Al-Zr system
E Fischer, C Colinet - Journal of Phase Equilibria and Diffusion, 2015 - Springer
The thermodynamic modelling of the binary Al-Zr system has been carried out using the
CALPHAD approach, based on available experimental and theoretical data for phase …
CALPHAD approach, based on available experimental and theoretical data for phase …
On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al …
Multi-component and multiphasic materials are continually being developed for electronics,
aircraft, automotive, and general applications. Integrated Computational Materials …
aircraft, automotive, and general applications. Integrated Computational Materials …
Modelling the surface tension of liquid metals as a function of oxygen content
The surface tension of liquid metals depends strongly on atmosphere conditions, in
particular on the partial pressure of oxygen, on top of temperature. Predicting the surface …
particular on the partial pressure of oxygen, on top of temperature. Predicting the surface …