Creation of a boron carbide-based Ti3AlBC (312) MAX phase: a route to novel MXenes for energy storage

A novel boron carbide (B4C)-based Ti3AlBC (312) MAX phase was predicted for the first time via density functional theory (DFT). The stability of the MAX phase was confirmed by mechanical and thermal property analyses. The computational details revealed the attractive properties of Ti3AlBC, indicatin...

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Published inChemical communications (Cambridge, England) Vol. 60; no. 34; pp. 4585 - 4588
Main Authors Alam, Md Shahinoor, Mohammad Asaduzzaman Chowdhury, Islam, Md Rasidul, Md Saiful Islam, Islam, Md Moynul, Razu Ahmed
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 23.04.2024
Subjects
Boron carbide
Density functional theory
Energy storage
Thermodynamic properties
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Summary:A novel boron carbide (B4C)-based Ti3AlBC (312) MAX phase was predicted for the first time via density functional theory (DFT). The stability of the MAX phase was confirmed by mechanical and thermal property analyses. The computational details revealed the attractive properties of Ti3AlBC, indicating its potential as an advanced material with improved characteristics. Its thermodynamic properties are reported as a function of temperature, indicating its potential for energy storage applications.
Bibliography:ObjectType-Article-1
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ISSN:1359-7345
1364-548X
DOI:10.1039/d4cc00660g