A molecular dynamics simulation on mechanical and thermodynamic properties of MVIII-metals (Ni, Pd, Pt)/6,6,12-graphyne composite nanostructures

Chemical and Structural Segregation in Ternary Pt–Pd–Cu Nanoparticles: Molecular Dynamics Simulation

DFT analysis of physical properties and solid-state hydrogen storage potential of Sodium-Based Double Perovskites Na 2 XH 6 (X = V, Cr and Co)

This study investigates novel hydrogen storage materials Na 2 XH 6 (X = V, Cr and Co) using first-principles density functional theory (DFT) within the GGA-PBE approximation, as implemented in the CASTEP code. The structural, electronic, mechanical, optical and thermal properties are systematically analyzed. Grav...

Fusion kinetics and thermomechanical behavior of Ni–Pd core–shell nanoparticles: insights from molecular dynamics simulations

Comparative investigation of structural, mechanical, and magnetic properties of CoFe₂O₄, ZnFe₂O₄, and Co₀.₅Zn₀.₅Fe₂O₄ nanoparticles and their potential applications in advanced industries

Exploration of Physical Properties of Sodium‐Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study

In this work, first‐principles density functional theory (DFT) was used to investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of sodium hydride perovskites ANaH3 (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation...

First-principles Investigation of Structural, Electronic, Mechanical, Optical, and Thermodynamic Properties of Lead-Free KSrX3 (X = F, Cl, and Br) Halide Perovskites for UV Optoelectronic Applications

This study employed density functional theory (DFT) within Quantum ESPRESSO to investigate the structural, electronic, phonon, mechanical, optical, and thermodynamic properties of cubic KSrX₃ (X = F, Cl, Br) halide perovskites for UV optoelectronic applications. All compounds were found to be structurally, thermodynami...