Phase Control in Monometallic and Alloy Nanomaterials
K Kusada, H Kitagawa - Chemical Reviews, 2025 - ACS Publications
Metal nanomaterials with unconventional phases have been recently developed with a
variety of methods and exhibit novel and attractive properties such as high activities for …
variety of methods and exhibit novel and attractive properties such as high activities for …
Uncertainty reduction and quantification in computational thermodynamics
R Otis - Computational Materials Science, 2022 - Elsevier
Uncertainty quantification is an important part of materials science and serves a role not only
in assessing the accuracy of a given model, but also in the rational reduction of uncertainty …
in assessing the accuracy of a given model, but also in the rational reduction of uncertainty …
Determination of Site Occupancy in the M–Pd–Zn (M= Cu, Ag, and Au) γ-Brass Phase by CALculation of PHAse Diagrams Modeling and Rietveld Refinement
The Pd–Zn γ-brass phase provides exciting opportunities for synthesizing site-isolated
catalysts with precisely controlled Pd active site ensembles. Introducing a third metallic …
catalysts with precisely controlled Pd active site ensembles. Introducing a third metallic …
Structural and theoretical investigations on the “coloring” scheme of γ-brass type phase Ag5Cd8
The γ-brass type phase in the binary Ag–Cd system has been synthesized by high-
temperature method, and its composition and crystal structure were analyzed by energy …
temperature method, and its composition and crystal structure were analyzed by energy …
Atomic distributions of Ag and In in the γ-brass type Ag9In4
The γ-brass type phase Ag 9 In 4 in the binary Ag–In system has been synthesized by high-
temperature method and, the crystal structure has been determined by the means of X-ray …
temperature method and, the crystal structure has been determined by the means of X-ray …
Efficient thermodynamic modelling with uncertainty quantification of the Ag–Cu–Co system from its sub-binary systems
H Zhang, B Wu, L Zhang, H Wang - Materials Chemistry and Physics, 2023 - Elsevier
Thermodynamic modelling of the multi-component system from the low-order subsystems in
a self-consistent way and a quantitative description of the uncertainty in the modelling are …
a self-consistent way and a quantitative description of the uncertainty in the modelling are …
Investigation of Atomic Environments by Computational Thermodynamics: Applications in Intermetallic Catalysts and Molten Salts
R Gong - 2025 - etda.libraries.psu.edu
Understanding atomic environments is essential for optimizing the performance of materials
by providing insights into underlying structure-property relationships. For complex multi …
by providing insights into underlying structure-property relationships. For complex multi …