Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential

Published: 24 October 2024| Version 2 | DOI: 10.17632/6tjhd74t5r.2
Contributors:
Bohayra Mortazavi, Ali Rajabpour

Description

"TrainData.cfg" and "TrainData.xyz" are the complete dataset obtained by AIMD calculations with the "cfg" and "xyz" formats, respectively. In the "cfg" format, the atomic types of 6 and 14, refer to C and Si, respectively. The "p.mtp" is the trained MTP, in which for LAMMPS calculations 1 and 2, refer to C and Si, respectively. "INCAR" and "POTCAR" are the related VASP input data for AIMD calculations. "LAMMPS.zip" is an example of LAMMPS input files for the NEMD calculations. "ALAMODE.zip" includes input files for ALAMODE calculations.

Files

Institutions

Leibniz Universitat Hannover Gottfried Wilhelm Leibniz Bibliothek, Imam Khomeini International University

Categories

Atomic Property

Licence