Prediction of thermal conductivity in CALF-20 with first-principles accuracy via machine learning interatomic potentials

S Mandal, PK Maiti - Communications Materials, 2025 - nature.com
Understanding the thermal transport properties of CALF-20, a recent addition to the metal-
organic framework family, is crucial for its effective utilization in greenhouse gas capture …

Nontrivial impact of interlayer coupling on thermal conductivity: Opposing trends in in-plane and out-of-plane phonons

HF Feng, B Liu, JL Bai, X Zhang, ZX Song, ZX Guo - Physical Review B, 2024 - APS
The study of heat transport in two-dimensional (2D) materials reveals novel behaviors due to
quantum confinement effects, where in-plane and out-of-plane phonons play crucial roles. In …

Anomalous Transition in Thermal Conductivity in Germanene Monolayer

SSP Chowdhury, S Thapliyal… - arxiv preprint arxiv …, 2024 - arxiv.org
We report an anomalous temperature-induced transition in thermal conductivity in
germanene monolayer around a critical temperature $ T_c= 350\,\text {K} $. Equilibrium …

Unusual Phonon Thermal Transport Mechanisms in Monolayer Beryllene

SSP Chowdhury, S Mogurampelly - arxiv preprint arxiv:2409.05766, 2024 - arxiv.org
We compute the thermal conductivity of monolayer beryllene using the linearized phonon
Boltzmann transport equation with interatomic force constants obtained from\textit {ab-initio} …

Modeling Germanene Monolayer: Interaction Potentials and Insights into the Phonon Thermal Conductivity

S Thapliyal, SS Paul Chowdhury… - National Conference on …, 2022 - Springer
Due to the unique and intriguing buckled topology, modeling and understanding thermal
transport is challenging in germanene 2D materials. We examine the suitability of Tersoff …

Exploring the Thermal and Mechanical Properties of Semi Metallic XCr₂S₄ (X: Ag, Au) Monolayers

MB Tagani - 2024 - researchsquare.com
The synthesis of non-layered two-dimensional materials is crucial due to the ability to
precisely control their composition and structural features. Recently, a non-layered two …