#molecular dynamics
27 papers · 1 filter
Anisotropic Tensile Strength and Fracture Mechanism of -TaN: A Machine-Learning Potential Molecular Dynamics Study
Chenyang Cao, Hongfei Li, Shuo Cao
The paper uses a machine‑learning interatomic potential in molecular dynamics simulations to quantify the direction‑dependent tensile strength, elastic modulus, and fracture behavi…
Evolution of the Irradiation Induced Defect Landscape through Dislocation Vacancy Loop Interactions in Tungsten
Soumya Mishra, Suchandrima Das
The paper uses molecular dynamics simulations to study how edge dislocations interact with vacancy loops in tungsten, revealing geometry‑dependent outcomes such as annihilation, tr…
Crystal forming ability of amorphous refractory metals under nanoindentation: a molecular dynamics study
Prashant Dwivedi, Alberto Fraile, Tomas Polcar
The paper uses large‑scale molecular dynamics nanoindentation to investigate how amorphous refractory metal coatings (V, Nb, Mo, Ta, W) crystallize into their bcc structure, defini…
Computational Study of Water Adsorption and Dissociative Mechanisms Impacting g-C3N4's Optical and Electronic Properties
Amil Aligayev, Ulkar Jabbarli, F. Javier Domınguez-Gutierrez +4
The paper uses first‑principles and tight‑binding simulations, plus reactive molecular dynamics, to study how water adsorption and dissociation affect the electronic and optical be…
Transient Detour and Cooperative Oxygen Exchange in the Polarization Switching of Ferroelectric Hf0.5Zr0.5O2
Ryotaro Sahashi, Po-Yen Chen, Teruyasu Mizoguchi
The paper uses electric-field-driven molecular dynamics with a machine‑learning force field to reveal that polarization switching in hafnium‑zirconium oxide occurs via cooperative…
Percolating Multifractal Domains at a Polymorphic Phase Boundary
Yuan-Jinsheng Liu, Xu Tian, Jiahui Zhai +1
The paper uses large-scale molecular dynamics simulations to demonstrate that a percolating multifractal polar domain network at the polymorphic phase boundary of lead-free (K,Na)N…