Co-segregation of Y and Zr in W-Cr-Y-Zr alloys: First-principles modeling at finite temperature and application to SMART materials

Co-segregation of Y and Zr in W-Cr-Y-Zr alloys: First-principles modeling at finite temperature and application to SMART materials

Spinodal phase separation in SMART (Self-passivating Metal Alloys with Reduced Thermo-oxidation) materials based on binary W-Cr with alloying elements Y and Zr is systematically investigated by a combination of Density Functional Theory with Cluster Expansion Hamiltonian and large-scale Monte Carlo...

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Bibliographic Details
Main Authors: Damian Sobieraj, Jan S. Wróbel, Mark R. Gilbert, Krzysztof J. Kurzydłowski, Duc Nguyen-Manh
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Journal of Alloys and Metallurgical Systems
Subjects:
Nuclear reactor materials
Metals and alloys
Atomic scale structure
Enthalpy
Computer simulations
Thermodynamic modeling
Online Access:http://www.sciencedirect.com/science/article/pii/S2949917823000111

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http://www.sciencedirect.com/science/article/pii/S2949917823000111

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