High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach

High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach

The Zr-based MAX phases have attracted considerable attention for their outstanding irradiation behavior and high neutron transparency relevant to nuclear power generation technologies. In spite of increased understanding of physical behavior crystalline MAX phases, the high-temperature oxidation be...

Full description

Bibliographic Details
Main Authors: P. Singh, D. Sauceda, R. Arroyave
Format: Article
Language:English
Published: Elsevier 2021-06-01
Series:Materials Letters: X
Subjects:
Density-functional theory
MAX phase
Disorder
Oxidation
Online Access:http://www.sciencedirect.com/science/article/pii/S259015082100003X
id doaj-a81644de293448efaf1e34c4f1242d54
record_format Article
spelling doaj-a81644de293448efaf1e34c4f1242d542021-06-19T04:56:09ZengElsevierMaterials Letters: X2590-15082021-06-0110100062High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approachP. Singh0D. Sauceda1R. Arroyave2Department of Materials Science & Engineering, Texas A&M University, College Station, TX 77843, USA; Corresponding author.Department of Materials Science & Engineering, Texas A&M University, College Station, TX 77843, USADepartment of Materials Science & Engineering, Texas A&M University, College Station, TX 77843, USA; Department of Mechanical Engineering, Texas A&M University, College Station, TX 77843, USAThe Zr-based MAX phases have attracted considerable attention for their outstanding irradiation behavior and high neutron transparency relevant to nuclear power generation technologies. In spite of increased understanding of physical behavior crystalline MAX phases, the high-temperature oxidation behavior and reaction mechanism of disordered MAX phases both from theory and experiments are not well understood due to increased system complexity. Here, we present a detailed comparative assessment of high-temperature thermodynamic-stability and oxidation behavior (reaction-products and chemical activity) of ordered Ti2AlC and disordered (Ti0.5Zr0.5)2AlC. We believe that the new insights will enhance our understanding of oxidation process in disordered MAX phases.http://www.sciencedirect.com/science/article/pii/S259015082100003XDensity-functional theoryMAX phaseDisorderOxidation
collection DOAJ
language English
format Article
sources DOAJ
author P. Singh
D. Sauceda
R. Arroyave
spellingShingle P. Singh
D. Sauceda
R. Arroyave
High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
Materials Letters: X
Density-functional theory
MAX phase
Disorder
Oxidation
author_facet P. Singh
D. Sauceda
R. Arroyave
author_sort P. Singh
title High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
title_short High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
title_full High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
title_fullStr High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
title_full_unstemmed High temperature oxidation behavior of disordered (Ti0.5Zr0.5)2AlC MAX phase via a Machine Learning-Augmented DFT approach
title_sort high temperature oxidation behavior of disordered (ti0.5zr0.5)2alc max phase via a machine learning-augmented dft approach
publisher Elsevier
series Materials Letters: X
issn 2590-1508
publishDate 2021-06-01
description The Zr-based MAX phases have attracted considerable attention for their outstanding irradiation behavior and high neutron transparency relevant to nuclear power generation technologies. In spite of increased understanding of physical behavior crystalline MAX phases, the high-temperature oxidation behavior and reaction mechanism of disordered MAX phases both from theory and experiments are not well understood due to increased system complexity. Here, we present a detailed comparative assessment of high-temperature thermodynamic-stability and oxidation behavior (reaction-products and chemical activity) of ordered Ti2AlC and disordered (Ti0.5Zr0.5)2AlC. We believe that the new insights will enhance our understanding of oxidation process in disordered MAX phases.
topic Density-functional theory
MAX phase
Disorder
Oxidation
url http://www.sciencedirect.com/science/article/pii/S259015082100003X
work_keys_str_mv AT psingh hightemperatureoxidationbehaviorofdisorderedti05zr052alcmaxphaseviaamachinelearningaugmenteddftapproach
AT dsauceda hightemperatureoxidationbehaviorofdisorderedti05zr052alcmaxphaseviaamachinelearningaugmenteddftapproach
AT rarroyave hightemperatureoxidationbehaviorofdisorderedti05zr052alcmaxphaseviaamachinelearningaugmenteddftapproach
_version_ 1721371777793261568

Similar Items