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. Gravimetric capacities (Cwt.%) are 5.88%, 5.81% and 5.45% for Na 2 VH 6 , Na 2 CrH 6 and Na 2 CoH 6 , respectively. Geometry optimization yields stable structures with lattice constants of 7.65Å, 7.50 Å and 7.24Å. Negative formation enthalpies confirm thermodynamic stability, while band structure analysis reveals metallic character. Mechanical stability is verified by calculated elastic constants (C 11 , C 12 and C 44 ) satisfying the Born-Huang criteria.

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 ANaH 3 (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 ANaH 3 (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation energies. Ab initio molecular dynamics simulations at 500 K show minimal energy fluctuations, and phonon analysis confirms dynamical stability. Mechanical properties indicate overall stability, with HfNaH 3 , NbNaH 3 , and RuNaH 3 being ductile, while PdNaH 3 is slightly brittle. The calculated Debye temperatures (818.17–945.61 K) suggest high lattice rigidity and thermal stability. Electronic structure results reveal metallic behavior for HfNaH 3 and NbNaH 3 , whereas PdNaH 3 and RuNaH 3 exhibit narrow indirect bandgaps. Density of states analysis indicates strong hybridization between transition metal d and hydrogen s orbitals, reflecting robust metal–hydrogen interactions. Hydrogen storage performance shows gravimetric capacities of 1.48–2.54 wt.% and volumetric capacities of 100.49–118.93 gH 2 L − 1 , with desorption temperatures of 280.52–369.11 K, indicating favorable low‐temperature hydrogen release. Finally, these findings provide critical insights into the design and optimization of sodium‐based hydride perovskites as efficient and reversible hydrogen storage materials.

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, thermodynamically, mechanically, and dynamically stable, as confirmed by negative formation energies, appropriate Goldschmidt tolerance factors, Born stability criteria, and phonon spectra without imaginary frequencies. KSrF₃ exhibited a direct band gap of 5.52 eV, while KSrCl₃ and KSrBr₃ showed indirect band gaps of 4.45 and 3.75 eV, respectively, making KSrF₃ the most promising candidate for deepUV applications. The compounds exhibited ductile behavior, characterized by dominant ionic bonding, low Debye temperatures indicative of low lattice thermal conductivity, and thermodynamic properties consistent with the third law of thermodynamics and Dulong–Petit’s law. Optical calculations revealed strong UV absorption and static dielectric constants of 2.02, 2.46, and 2.56 for KSrF₃, KSrCl₃, and KSrBr₃, respectively, highlighting their potential for UV optoelectronic devices.