Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations

The metallization and dielectric properties of GaP were systematically studied under high pressures up to 30.2 GPa with resistivity measurements, impedance measurements and first-principles calculations. GaP was found to transform...

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First-principles calculations of the structural, elastic, electronic and optical properties of Si2P2O and Ge2P2O at high pressures

Chinese Journal of Physics ◽

10.1016/j.cjph.2018.06.028 ◽

2018 ◽

Vol 56 (5) ◽

pp. 2297-2307

Author(s):

Ruike Yang ◽

Bao Chai ◽

Qun Wei ◽

Dongyun Zhang

Keyword(s):

Optical Properties ◽

First Principles ◽

High Pressures ◽

First Principles Calculations ◽

Electronic And Optical Properties

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.802.109 ◽

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.

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

Crystals ◽

10.3390/cryst8090364 ◽

2018 ◽

Vol 8 (9) ◽

pp. 364 ◽

Cited By ~ 1

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.

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

Crystals ◽

10.3390/cryst11121445 ◽

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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