Quantum effects on the mechanical properties of fine-scale CNTs: an approach based on DFT and molecular mechanics model

Lattice thermal conductivity and Young's modulus of XN4 (X = Be, Mg and Pt) 2D materials using machine learning interatomic potentials

“…So, theoretical and computer simulation-based methods in this regard have been applied rapidly, particularly after recent notable advances in computational tools. Molecular Dynamics (MD) simulation and density functional theory (DFT) are methods in this regard that have been successfully implemented in modeling various systems including vibration behavior [12][13][14][15][16][17] mechanical and thermal properties [18][19][20][21][22][23][24][25][26][27] and electronic properties. [28][29][30][31] DFT is a time-consuming method providing the most accurate results, while MD simulation is less time-consuming but its results firmly rely on the interatomic potential functions.…”