|About this Abstract
|7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
|Ab-initio Modelling of Phonon Transport in 2D High Entropy MXene Layers
|Prince Sharma, Ganesh Balasubramanian
|On-Site Speaker (Planned)
The concept of high entropy (HE) via the virtue of configurational disorder is exploited in all the classes of materials ranging from alloys, ceramics and metallic glasses. In this work we focus on 2D High Entropy MXene. MXenes are a promising class of 2D materials owing to high electronic conductivity and ease of cation intercalation making it a candidate for supercapacitors, battery material and sensors. However, there is absence of experimental or theoretical studies to evaluate thermal characteristics of these materials. In this work we study thermal properties of Ti2AlC (MAX phase), Ti2C (MXene) and (Cr0.5Nb0.5Ta0.5Ti0.5)C (HE-MXene) via first principal phonon calculation and solution of Boltzmann transport equations. The reduction in thermal conductivity is attributed to lower phonon life time and higher disorder in structure.