Origin of the antioxidation mechanism of RuAl(1 1 0) surface from first-principles calculations

Pan, Y.; Pu, Delin; Li, Y.Q.; Zheng, Qinghui

doi:10.1016/j.mseb.2020.114580

Cited by 60 publications

(12 citation statements)

References 69 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The elastic constants can reflect the resistance of a material to deformation caused by external stress and express the mechanical properties of a material, such as the strength and hardness. The Young's modulus E , shear modulus G , Poisson's ratio σ , and bulk modulus B can be obtained by the Voigt–Reuss–Hill method: [ 12–16 ]

B = \frac{B_{normalV} + B_{normalR}}{2}

G = \frac{G_{normalV} + G_{normalR}}{2}

E = \frac{9 B G}{3 B + G}

σ = \frac{3 B - 2 G}{2 false(3 B + G false)}

…”

Section: Resultsmentioning

confidence: 99%

“…The Debye temperature Θ D has a close relationship with bond strength and thermal conductivity. It can be acquired by the average sound velocity ( ν m ) [ 13–16,36,37 ]

{normalΘ}_{normalD} = \frac{h}{k_{B}} {[\frac{3 n}{4 π} (\frac{ρ N_{A}}{M})]}^{\frac{1}{3}} ν_{normalm}

where h is the Planck's constant; k B is the Boltzmann's constant; n is the total number of atoms per formula; N A is the Avogadro number;

ρ

is the density; and M is the molecular weight.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Wang

Zhang

et al. 2020

Physica Status Solidi (b)

View full text Add to dashboard Cite

Herein, the structural, mechanical, and electronic properties of Pd doped with Ti under different pressures are studied, using first-principles calculations. The formation enthalpy is negative, demonstrating that the structure of the Pd-Ti alloy is thermodynamically stable. The corresponding mechanical stability conditions prove that the Pd-Ti alloy is mechanically stable. Moreover, the shear modulus, bulk modulus, ratios of bulk modulus to shear modulus, hardness, and Poisson's ratio are calculated. The results indicate that the hardness, ductility, and plasticity of the Pd-Ti alloy improve. In addition, the density of states, bond population, and Debye temperature as functions of pressure are investigated, revealing that the Pd-Ti alloy is metallic and the pressure does not make a huge change to the structure of the Pd-Ti alloy and makes the thermal conductivity and interatomic bonding of the Pd-Ti alloy improved. Theoretical basis is also provided for further research on Pd-based alloys which probably have good prospects for superalloys.

show abstract

B = \frac{B_{normalV} + B_{normalR}}{2}

G = \frac{G_{normalV} + G_{normalR}}{2}

E = \frac{9 B G}{3 B + G}

σ = \frac{3 B - 2 G}{2 false(3 B + G false)}

…”

Section: Resultsmentioning

confidence: 99%

“…The Debye temperature Θ D has a close relationship with bond strength and thermal conductivity. It can be acquired by the average sound velocity ( ν m ) [ 13–16,36,37 ]

{normalΘ}_{normalD} = \frac{h}{k_{B}} {[\frac{3 n}{4 π} (\frac{ρ N_{A}}{M})]}^{\frac{1}{3}} ν_{normalm}

where h is the Planck's constant; k B is the Boltzmann's constant; n is the total number of atoms per formula; N A is the Avogadro number;

ρ

is the density; and M is the molecular weight.…”

Section: Resultsmentioning

confidence: 99%

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Wang

Zhang

et al. 2020

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…A plane-wave basis set with a kinetic energy cutoff of 400 eV was used to describe the balance electrons in all systems. , The interaction between valence electrons and ionic is treated by the ultrasoft pseudopotential. , In the self-consistent field potential and total energy calculations, the Brillouin zone is sampled using the Monkhorst-Pack scheme with a k-point mesh of 9 × 9 × 4 . The Broyden–Fletcher–Goldfarb–Shannon (BFGS) method is used to optimize the atomic positions and lattice parameters to obtain a fully relaxed structure, − where the total energy, atomic forces, and atomic displacement were less than 2 × 10 –5 eV/atom, 0.05 eV/Å, and 0.002 Å, respectively.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS₂ Disulfide

Chen

Yong

2021

J. Phys. Chem. C

View full text Add to dashboard Cite

Limited by the intrinsic semiconductor behavior and the number of active sites, the application of MoS 2 as an electrocatalyst is hindered. Doping is an easiest strategy to improve its properties. In addition, it is found that the interlayer-regulatory can be used as another strategy to improve the catalytic properties of MoS 2 . Therefore, we apply the first-principles method to systematically study the effect of interlayer doping on the catalytic properties of MoS 2 disulfide. Furthermore, we investigate the influence of the interlayer-doped systems on the catalytic hydrogen evolution of MoS 2 . The results show that the interlayer doping strengthens the interaction between the monolayer of MoS 2 , which is beneficial to improve the structural stability. Importantly, interlayer doping promotes local hybridization at the Fermi level inducing the interlayer-doped MoS 2 to show a degree of metallic behavior. As a result, it is obviously beneficial to improve the catalytic hydrogen evolution effect of MoS 2 . Finally, it is found that hydrogenated C-doped MoS 2 , with excellent geometric and structural stability, shows the best catalytic hydrogen evolution effect because the weak local hybridization of C-2p at the Fermi level weakens the interaction between Mo and S.

show abstract

“…As far as we know, the first‐principles method is an effective tool to reveal the nature of various properties for a solid 48‐50 . In this paper, the hydrogenated mechanism, electronic and optical properties of the FeS 2 with cubic and orthorhombic phases were calculated by using the first‐principles calculations, as implemented in CASTEP code 51,52 . The interactions between ionic core and the valence electron was used by the ultrasoft pseudopotential 53 .…”

Section: Theoretical Methodsmentioning

confidence: 99%

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Pan

2021

Int J Energy Res

View full text Add to dashboard Cite

Summary Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior, electronic and optical properties of H‐doped FeS2. The results show that the hydrogen is easy to store in cubic FeS2 compared to the orthorhombic FeS2. The reason is that the large interstice of cubic structure can enhance the interaction between H and FeS2. The narrow band gap of FeS2 improves the electronic transfer and enhances the catalytic activity. The hydrogenated FeS2 shows the strong electronic interaction between H and FeS2. The electronic structure shows that the hydrogenated FeS2 is attributed to the formation of H‐S and H‐Fe bonds. Finally, the adsorption spectrum affirms that the hydrogenated cubic FeS2 improves the electronic jump between the occupied state and the empty state.

show abstract

Origin of the antioxidation mechanism of RuAl(1 1 0) surface from first-principles calculations

Cited by 60 publications

References 69 publications

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS₂ Disulfide

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Contact Info

Product

Resources

About

Origin of the antioxidation mechanism of RuAl(1 1 0) surface from first-principles calculations

Cited by 60 publications

References 69 publications

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Effects of Pressure on the Structural, Mechanical, and Electronic Properties and Debye Temperature of Pd‐Based Alloy: First‐Principles Calculation

Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS2 Disulfide

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

Contact Info

Product

Resources

About

Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS₂ Disulfide

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂