Elastic constants and thermophysical properties of Al–Mg–Si alloys from first-principles calculations

2010 ◽  
Vol 101 (11) ◽  
pp. 1392-1397 ◽  
Author(s):  
Fenglian Liu ◽  
Fei Guo ◽  
Hongmei Chen ◽  
Yifang Ouyang ◽  
Xiaoma Tao ◽  
...  
Keyword(s):  
Elastic Constants ◽  
Thermophysical Properties ◽  
First Principles ◽  
First Principles Calculations

First-Principles Investigation on Elastic Constants of TiN under High Pressure

2013 ◽  
Vol 802 ◽  
pp. 109-113
Author(s):  
Kittiya Prasert ◽  
Pitiporn Thanomngam ◽  
Kanoknan Sarasamak
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Local Density ◽  
Ambient Pressure ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Shear Distortion ◽  
Calculated Lattice Parameter

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants,C11,C12, andC44, are found to increase with pressure.C11, which is related to the longitudinal distortion, increases rapidly with pressure whileC12andC44which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure.

scholarly journals Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study

Crystals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 364 ◽  
Author(s):  
Lili Liu ◽  
Liwan Chen ◽  
Youchang Jiang ◽  
Chenglin He ◽  
Gang Xu ◽  
...  
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Antiphase Boundary ◽  
Stacking Fault ◽  
First Principles Calculations ◽  
Planar Fault ◽  
Different Temperatures ◽  
Generalized Stacking Fault ◽  
Increasing Temperature ◽  
Stacking Fault Energies

The volume versus temperature relations for Ni 3 Si and Ni 3 Ge are obtained by using the first principles calculations combined with the quasiharmonic approach. Based on the equilibrium volumes at temperature T, the temperature dependence of the elastic constants, generalized stacking fault energies and generalized planar fault energies of Ni 3 Si and Ni 3 Ge are investigated by first principles calculations. The elastic constants, antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies and twinning energy decrease with increasing temperature. The twinnability of Ni 3 Si and Ni 3 Ge are examined using the twinnability criteria. It is found that their twinnability decrease with increasing temperature. Furthermore, Ni 3 Si has better twinnability than Ni 3 Ge at different temperatures.

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.

scholarly journals First-principles calculations of elastic constants for epsilon-carbide and the consequences

2020 ◽  
Vol 36 (5) ◽  
pp. 615-622
Author(s):  
Jae Hoon Jang ◽  
Seong-Jun Park ◽  
Tae-Ho Lee ◽  
H. K. D. H. Bhadeshia
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations of Elastic Properties of HoBi and ErBi

2013 ◽  
Vol 664 ◽  
pp. 672-676
Author(s):  
De Ming Han ◽  
Gang Zhang ◽  
Li Hui Zhao
Keyword(s):  
Shear Modulus ◽  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Lattice Constant ◽  
Elastic Constants ◽  
First Principles ◽  
Energy Band ◽  
First Principles Calculations ◽  
Future Work

We present first-principles investigations on the elastic properties of XBi (X=Ho, Er) compounds. Basic physical properties, such as lattice constant, elastic constants (Cij), isotropic shear modulus (G), bulk modulus (B), Young’s modulus (Y), Poisson’s ratio (υ), and Anisotropy factor (A) are calculated. The calculated energy band structures show that the two compounds possess semi-metallic character. We hope that these results would be useful for future work on two compounds.

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