Results 221 to 230 of about 8,535,445 (389)

Unveiling the Potential of Ba2Zn5As6 and Ba2Zn5Sb6: A Comprehensive DFT Study

open access: yesAdvanced Theory and Simulations, EarlyView.
This study investigates the elastic, lattice dynamical, optical, and thermoelectric properties of Ba2Zn5X6 (X = As, Sb) compounds. Both materials are mechanically and dynamically stable. Electronic and optical analyses reveal indirect band gap ((Γ‐Y) and strong absorption in the visible region.
Haci Ozisik   +4 more
wiley   +1 more source

A Theoretical Investigation on Coupled Mass‐charge Transport in a Binary Fluid

open access: yesAdvanced Theory and Simulations, EarlyView.
This study presents a theoretical framework for coupled mass‐charge transport in binary fluids using molecular dynamics simulations. By deriving governing equations from conservation laws and Onsager's theory, the approach introduces generalized diffusivity and electrostatic friction terms.
Antonio Cappai   +3 more
wiley   +1 more source

Unlocking the mechanical, thermodynamic and thermoelectric properties of NaSbS2: A DFT scheme. [PDF]

open access: yesHeliyon
Liton MNH   +4 more
europepmc   +1 more source

Lead‐Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications

open access: yesAdvanced Theory and Simulations, EarlyView.
This study has provided significant insights into the elastic, anisotropic mechanical, electronic and optical properties of the double perovskite Na2ZrTeO6. The material exhibits high mechanical durability, a wide band gap, and pronounced mechanical anisotropy, suggesting that it is demonstrably stable at extreme temperatures, as indicated by its high ...
E. Deligoz   +4 more
wiley   +1 more source

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