Effects of Mo alloying on stability and diffusion of hydrogen in the Nb₁₆H phase: a first-principles investigation

Abstract

First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

“…We further discussed the diffusion coefficient of H, which measures the ability of H atoms to diffuse across a metallic membrane. To match the experimental components and enable comparison [4], [7], we chose to study the diffusion coefficient of H in the V 16 H phase using the Arrhenius diffusion equation [42], [43], as illustrated in Fig. 6(c).…”

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba3MBr3 (M = As, N, P, and Sb) Perovskites

“…The elastic constants of a solid indicate how a material reacts with an externally applied force within its elastic range. Theoretical elastic constants are determined by observing how energy changes when slight strains are applied to the balanced lattice arrangement using the approach introduced by Wang et al For body centered cubic structure .25ex2ex C 11 = C 22 = C 33 ≠ 0 ; C 12 = C 13 = C 23 ≠ 0 ; C 44 = C 55 = C 66 ≠ 0 : Y = 9 B G false( 3 B + G false) ν = false( 3 B − 2 G false) false( 6 B + 2 G false) where C ij is the elastic constant, Y is Young’s modulus, ν is Poisson’s ratio, and B and G are bulk and shearing moduli. Bulk modulus ( B ) acts as a crucial mechanical characteristic in comprehending a material’s stiffness.…”

“…Among Ba 3 MBr 3 compounds, Ba 3 SbBr 3 exhibited the maximum peak in the visible and infrared light spectrum, followed by the descending order of Ba 3 AsBr 3 , Ba 3 PBr 3 , and Ba 3 NBr 3 , which refers to the decrement in their bandgap. In the cubic structure of Ba 3 MBr 3 , the L(ω) peaks were observed, spanning from 7 to strains are applied to the balanced lattice arrangement using the approach introduced by Wang et al 80 For body centered cubic structure…”

Bioelectric Interface Technologies in Cells and Organoids

“…[10,13,[43][44][45]151] 3D nanostructured bioelectronics have advantages in native state of cells, as well as multisite, concurrent electrophysiological monitoring. [10,18,23,43,44,46,48,[152][153][154][155][156] In this section, the representative scaffold type bioelectronics for organoids are introduced. [40,152,[157][158][159] Owing to the geometrical features, such bioelectronics can provide the platforms for the structural support and growth of cells, while accommodating the spatially distributed electrodes capable of recording the cell activities.…”