Calculated structure, elastic and electronic properties of Mg2Pb at high pressure

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.

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“…For cubic structures, the Voigt and Reuss bulk and shear moduli, respectively, are: [ 17 ]

B_{normalV} = \frac{C_{11} + 2 C_{12}}{3}

G_{normalV} = \frac{C_{11} - C_{12} + 3 C_{44}}{5}

B_{normalR} = \frac{1}{3 S_{11} + 6 S_{12}}

G_{normalR} = \frac{5}{4 S_{11} - 4 S_{12} + 3 S_{44}}

…”

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)

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“…It has become a hot research field that the application of steel-slag powder in cement and concrete with high value of resources [1][2][3]. At present, steel-slag is activated by means of chemical activation, mechanical activation and heat activation etal, mechanical activation of steel-slag is studied according to control the parameters of fineness and specific surface area mainly, but rarely consider the relationship between particles distribution and properties of composite system.…”

Section: Prefacementioning

confidence: 99%

Gray System Study on the Influence of Particle Size Distribution of Steel-Slag Powder on Performance of Cementitious Materials

Zhao

et al. 2012

KEM

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Particle size distribution of converter steel-slag powder prepared by ball milling were tested by the Mastersizer2000 laser diffraction particle size analyzer, the strength and fluidity of the cementitous morter made of 30%(mass fraction) steel-slag powder into standard cement were tested, and grey system theory was used to analysis the relationship between particle size distribution of slag powder and properties of mortar, the gray model of GM (0,2) was established between 28d compression strength and 4~8µm particle content. The results show that: the volume fraction of 24~32µm particle has a maximum effect on mortar fluidity, 4~8µm particle has a maximum effect on 7d and 28d mortar compressive strength, positive correlation; The predicted values agree well with measured values according to gray model.

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Energy band-gap calculation of δ-Ta2O5 using sX-LDA and B3LYP methods

Zhang

Guo

Li³

et al. 2015

J. Wuhan Univ. Technol.-Mat. Sci. Edit.

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Calculated structure, elastic and electronic properties of Mg2Pb at high pressure

Cited by 10 publications

References 20 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

Gray System Study on the Influence of Particle Size Distribution of Steel-Slag Powder on Performance of Cementitious Materials

Energy band-gap calculation of δ-Ta2O5 using sX-LDA and B3LYP methods

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