Fast access of the lattice thermal conductivity and phonon quasiparticle spectra of Mo 2 TiC 2 T 2 (T = –O and –F) and Janus Mo 2 TiC 2 OF MXenes from machine learning potentials
2024-01-01
SCID: 54.1/ysnrfh95
Abstract (AI)
OF monolayers, implying strong anharmonic effects in those MXenes. Our work paves a new way for fast and reliable calculation of the phonon scattering process and lattice thermal conductivity of MXenes within MTPs trained from first-principles molecular dynamics simulations in the future.
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2024-01-01
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