STRUCTURAL, ELECTRONIC AND ELASTIC PROPERTIES OF TERNARY ALLOY CoxNi1-xSi2

2013 ◽  
Vol 27 (22) ◽  
pp. 1350142 ◽  
Author(s):  
S. OUCHENE ◽  
M. T. KADRI ◽  
K. BAAOUAGUE ◽  
H. BELKHIR
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Fluorite Structure ◽  
Full Potential ◽  
Generalized Gradient ◽  
Lattice Constants ◽  
Ordered Phases ◽  
Densities Of States ◽  
Binary Compounds

First-principles calculations, by means of the full-potential linearized augmented plane wave (FP-LAPW) method using the generalized gradient approximation (GGA), were carried out for the structural, electronic and elastic properties of transition metals disilicides alloy Co x Ni 1-x Si 2 in the fluorite structure. The composition effect on lattice constants and bulk modulus has been analyzed. The deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for Co x Ni 1-x Si 2. We also calculated the densities of states for the distorted Co x Ni 1-x Si 2 alloys as well as for the ordered phases CoSi 2 and NiSi 2. Theoretical values of Young's modulus, shear modulus, Poisson's ratio and Debye temperature are estimated from the computed elastic constants. The analysis of the ratio of shear modulus to bulk modulus shows that the alloy is more brittle than the binary compounds. The calculated results are compared with other reported values.

First Principles Study of Structural and Electronic Properties of ErX (X=Cu, Ag and Au) Intermetallics

2016 ◽  
Vol 1141 ◽  
pp. 77-83
Author(s):  
Mani Shugani ◽  
Mahendra Aynyas ◽  
Harsha Pawar ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Fermi Level ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Fermi Surfaces ◽  
Lattice Constants ◽  
Structural And Electronic Properties ◽  
Densities Of States ◽  
Bonding Properties

The electronic structures, densities of states and Fermi surfaces of ErX (X = Cu, Ag and Au) intermetallic compounds are studied using full potential linear augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) for the exchange-correlation functional. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground state properties such as equilibrium lattice constants (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') and density of states at the Fermi level N (EF) are calculated. The states at the Fermi level (EF) are dominated by Er ‘d’ states with significant contribution of ‘p’ and ‘d’ states of X. We have also plotted charge density and Fermi surface to study the bonding properties of ErX compounds.

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 1-4
Author(s):  
Deepika Shrivastava ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Cscl Type ◽  
Linearized Augmented Plane Wave

The structural, electronic and elastic properties of CeTl with CsCl-type B2 structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B2 phase and found to be ductile in nature.

STRUCTURAL PROPERTIES OF III-NITRIDE BINARY COMPOUNDS: A COMPREHENSIVE STUDY

2009 ◽  
Vol 23 (08) ◽  
pp. 1111-1127
Author(s):  
RASHID AHMED ◽  
FAZAL-E-ALEEM ◽  
HARIS RASHID ◽  
H. AKBARZADEH ◽  
S. JAVAD HASHEMIFAR
Keyword(s):  
Structural Properties ◽  
Rock Salt ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Lattice Constants ◽  
Binary Compounds

Very little information is available about the structural properties of III-nitride binary compounds in the rock-salt phase. We report/review a comprehensive theoretical study of structural properties of these compounds in rock-salt, zinc-blende and wurtzite phases. Calculations have been made using full-potential linearized augmented plane wave plus local orbitals (FP-L(APW+lo)) method as embodied in WIEN2k code framed within density functional theory (DFT). In this approach of calculations, local density approximation (LDA) [J. P. Perdew and Y. Wang, Phys. Rev. B45 (1992) 13244] and generalized gradient approximation (GGA) [J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett.72 (1996) 3865] have been used for exchange-correlation energy and corresponding potential. Calculated results for lattice constants, bulk modulus, its pressure derivative and cohesive energy of these compounds are consistent with the experimental results. Following these calculations, besides many new results for the rock-salt and other phases, a comprehensive review of the structural properties emerges. We also list some peculiar features of these compounds.

scholarly journals Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

2015 ◽  
Vol 33 (4) ◽  
pp. 699-708 ◽  
Author(s):  
Mokhtar Berrahal ◽  
Mohammed Ameri ◽  
Y. Al-Douri ◽  
U. Hashim ◽  
Dinesh Varshney ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Debye Model ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Filled Skutterudite ◽  
Effect Of Pressure ◽  
Lmto Method

AbstractThe paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

2015 ◽  
Vol 04 (04) ◽  
pp. 1550020
Author(s):  
Ahmad A. Mousa ◽  
Jamil M. Khalifeh
Keyword(s):  
Mechanical Properties ◽  
Bulk Modulus ◽  
Intermetallic Compounds ◽  
Elastic Constants ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band

Structural, electronic, elastic and mechanical properties of ScM (M[Formula: see text][Formula: see text][Formula: see text]Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants ([Formula: see text], [Formula: see text] and [Formula: see text] confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

First-principle study of the structural, mechanical, electronic and thermodynamic properties of intermetallic compounds: Pd3M (M=Sc, Y)

2019 ◽  
Vol 33 (27) ◽  
pp. 1950321
Author(s):  
R. Boulechfar ◽  
A. Trad Khodja ◽  
Y. Khenioui ◽  
H. Meradji ◽  
S. Drablia ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Fermi Level ◽  
Debye Model ◽  
Pressure Effects ◽  
Full Potential ◽  
Generalized Gradient ◽  
Text Structures ◽  
Formation Enthalpies ◽  
Densities Of States ◽  
Experimental Findings

The mechanical, electronic and thermodynamic properties of Pd3M (M[Formula: see text]=[Formula: see text]Sc, Y) compounds have been investigated using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The generalized gradient approximation (GGA) is used to treat the exchange–correlation terms. The calculated formation enthalpies and the cohesive energies reveal that the L12 structure is more stable than the D0[Formula: see text] one. The obtained lattice parameters and bulk modulus calculations conform well to the available experimental and theoretical results. The elastic and mechanical properties are analyzed and results show that both compounds are ductile in nature. The Debye temperature and melting temperature are also estimated and are in a good agreement with experimental findings. The total and partial densities of states are determined for L12 and D0[Formula: see text] structures. The density of states at the Fermi level, [Formula: see text]([Formula: see text]), indicates electronic stability for both compounds. The presence of the pseudo-gap near the Fermi level is suggestive of formation of directional covalent bonding. The number of bonding electrons per atom [Formula: see text] and the electronic specific heat coefficient [Formula: see text] are also determined. The quasi-harmonic Debye model has been used to explore the temperature and pressure effects on the thermodynamic properties for both compounds.

Temperature Dependences of the Elastic Constants of Precipitation-Hardened Aluminum Alloys 2014 and 2219

1977 ◽  
Vol 99 (2) ◽  
pp. 181-184 ◽  
Author(s):  
D. T. Read ◽  
H. M. Ledbetter
Keyword(s):  
Aluminum Alloys ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Temperature Dependence ◽  
Elastic Properties ◽  
Elastic Constants ◽  
Ultrasonic Pulse ◽  
Young’S Moduli ◽  
Temperature Dependences ◽  
Sound Velocities

Elastic properties of precipitation-hardened aluminum alloys 2014 and 2219 were studied between 4 and 300 K using ultrasonic pulse techniques. Both the longitudinal and transverse sound velocities were measured. Also reported are the Young’s modulus, shear modulus, bulk modulus, and Poisson’s ratio. For both alloys, the Young’s moduli are about ten percent higher than for unalloyed aluminum, and they increase about ten percent on cooling from 300 to 4 K. All the elastic constants show normal temperature dependence.

Electronic properties of austenite and martensite Fe-9%Mn alloys

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Ercan Uçgun ◽  
Hamza Ocak
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Lattice Relaxation ◽  
The Self ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Generalized Gradient Approximation ◽  
Self Consistent

AbstractWe calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

2018 ◽  
Vol 32 (11) ◽  
pp. 1850129 ◽  
Author(s):  
Shahram Yalameha ◽  
Aminollah Vaez
Keyword(s):  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Wide Range ◽  
Computational Data ◽  
Linearized Augmented Plane Wave

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0–1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

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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