First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

2021 ◽  
pp. 113304
Author(s):  
M. Tang ◽  
Z.C. Rong ◽  
F.X. Li ◽  
J.H. Yi ◽  
J. Eckert ◽  
...  
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Pressure Effect ◽  
Mechanical And Thermal Properties ◽  
First Principles Calculations

First-principle study on ScAl3C3-type LaCd3P3 phases under high pressure

2020 ◽  
Vol 34 (29) ◽  
pp. 2050347
Author(s):  
Yufen Ren ◽  
Shiquan Feng ◽  
Chaosheng Yuan ◽  
Xuerui Cheng ◽  
Zuo Li
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Thermal Properties ◽  
First Principles ◽  
High Pressures ◽  
Mechanical Stability ◽  
Pressure Effect ◽  
First Principle ◽  
First Principles Calculations ◽  
Debye Temperatures

Using first-principles calculations, we investigate the structural, electronic, thermal and optical properties of hexagonal ScAl3C3-type structure LaCd3P3 under high pressure. By calculating elastic constant, the mechanical stability of LaCd3P3 at high pressures was discussed. Then, by calculating the band gap and density of states, the pressure effect on electronic properties of LaCd3P3 was discussed. By calculating longitudinal, transverse sound, mean sound velocities, and the Debye temperatures at different pressures, the effect of pressure on thermal properties of LaCd3P3 was investigated. What is more, the dielectric function [Formula: see text] and reflectivity [Formula: see text] were calculated to explore the change of optical properties of LaCd3P3 under high pressure.

scholarly journals Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1445
Author(s):  
Tahani A. Alrebdi ◽  
Mohammed Benali Kanoun ◽  
Souraya Goumri-Said
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Mechanical Stability ◽  
Electronic Band Structure ◽  
Max Phase ◽  
Mechanical And Thermal Properties ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Bonding Properties ◽  
Structure Density

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

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