First-principles calculations study the mechanical and thermal properties of Cr–Al–B ternary borides

2021 ◽  
pp. 114182
Author(s):  
Jiang Wei ◽  
Lei Zhang ◽  
Yangzhen Liu
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Mechanical And Thermal Properties ◽  
First Principles Calculations

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.

Structural, electronic, elastic, and thermal properties of CaNiH 3 perovskite obtained from first-principles calculations

2018 ◽  
Vol 27 (3) ◽  
pp. 037104 ◽  
Author(s):  
S Benlamari ◽  
H Bendjeddou ◽  
R Boulechfar ◽  
S Amara Korba ◽  
H Meradji ◽  
...  
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
First Principles Calculations
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