# elastic and thermodynamical properties of cubic 3c

### (PDF) First-principles study of the structural elastic

First-principles study of the structural elastic electronic optical and thermodynamic properties of the cubic perovskite CsCdCl 3 under high pressure M. Qaiser Fatmi IntroductionPerovskites are of great interest in materials science because of their electric magnetic piezoelectric optical catalytic and magnetoresistive properties.

Get Price### Interaction potential for silicon carbide A

The proposed three-body interaction potential is a modification of the Stillinger-Weber form proposed to describe Si. Using the molecular dynamics method the interaction potential is used to study structural elastic and dynamical properties of crystalline (3C) amorphous and liquid states of SiC for several densities and temperatures.

Get Price### Computer Experiments on Classical Fluids. I

P 8YSICAL R EVI E VOLUME i59 NUMBER 5 JULY 1967 Comyuter "Exyeriments" on Classical Fluids. I.Thermodynamical Properties of Lennard -Jones Molecules Loup VzzLzrt Bdfer Gradlaie School of Sciercce Feehioa UNioersicy Pm Fork Peto Fork (Received 30 January 1967) The equation of motion of a system of 864 particles interacting through a Lennard-Jones potential has been

Get Price### Computer Experiments on Classical Fluids. I

P 8YSICAL R EVI E VOLUME i59 NUMBER 5 JULY 1967 Comyuter "Exyeriments" on Classical Fluids. I.Thermodynamical Properties of Lennard -Jones Molecules Loup VzzLzrt Bdfer Gradlaie School of Sciercce Feehioa UNioersicy Pm Fork Peto Fork (Received 30 January 1967) The equation of motion of a system of 864 particles interacting through a Lennard-Jones potential has been

Get Price### (PDF) First-principles study of the structural elastic

First-principles study of the structural elastic electronic optical and thermodynamic properties of the cubic perovskite CsCdCl 3 under high pressure M. Qaiser Fatmi IntroductionPerovskites are of great interest in materials science because of their electric magnetic piezoelectric optical catalytic and magnetoresistive properties.

Get Price### First-Principles Calculations of Elastic and Thermodynamic

the equilibrium lattice constants elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K the relationship between bulk modulus B and pressure is also obtained.

Get Price### Rubber elasticityWikipedia

Rubber elasticity refers to a property of crosslinked rubber it can be stretched by up to a factor of 10 from its original length and when released returns very nearly to its original length. This can be repeated many times with no apparent degradation to the rubber. Rubber is a member of a larger class of materials called elastomers and it is difficult to overestimate their economic and

Get Price### Elastic and thermodynamical properties of cubic (3C

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Get Price### Recalculate Structural Elastic Electronic and Thermal

Cubic LaAlO3 33 . 3. Results and Discussions . 3.1. Structure and Elastic Constants . We firstly calculate the structural and elastic properties using FP-LAPW and PPs-PW methods. Figure 2. shows the variation of the total energy as a function of volume and fitted to a

Get Price### First‐Principles Study of Elastic Structural Electronic

Mar 15 2013 · Structural elastic optical thermodynamical and electronic properties of yttrium oxide compound in cubic phase have been studied using the full‐potential augmented plane waves (FP‐LAPW) within density functional theory (DFT) framework.

Get Price### Electronic Structure Mechanics and Thermodynamics of

the mechanical parameters such as the elastic constants elastic moduli and elastic wave velocities and the thermodynamical properties of the Debye temperature and melting points are promptly enhanced by increasing pressure. Under pressure the density of states at the Fermi level N E F decreases while the low frequency

Get Price### A comparative study of the mechanical and thermal

Aug 24 2017 · Cubic silicon carbide (3C-SiC) titanium carbide (TiC) First-principles investigations on electronic elastic and thermodynamic properties of ZrC and ZrN under high pressure. Mater. Chem.

Get Price### Computer Experiments on Classical Fluids. I

P 8YSICAL R EVI E VOLUME i59 NUMBER 5 JULY 1967 Comyuter "Exyeriments" on Classical Fluids. I.Thermodynamical Properties of Lennard -Jones Molecules Loup VzzLzrt Bdfer Gradlaie School of Sciercce Feehioa UNioersicy Pm Fork Peto Fork (Received 30 January 1967) The equation of motion of a system of 864 particles interacting through a Lennard-Jones potential has been

Get Price### mp-66 C (cubic Fd-3m 227)The Materials Project

C is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. C is bonded to four equivalent C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å.

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Thermodynamic properties of 3C SiC B. Y. Thakore et al-Theoretical investigations on the structural lattice dynamical and thermodynamic properties of XC (X=Si Ge Sn) Xudong Zhang et al-This content was downloaded from IP address 157.55.39.10 on 17/06/2018 at 03 07

Get Price### Mechanical Properties of Silicon Carbide (SiC) Thin Films

the mechanical properties of epitaxially grown cubic (3C) single crystalline and polycrystalline SiC thin films on Si substrates. The thickness of both the Single and polycrystalline SiC samples were around 1-2 µm. Under indentation loads below 500 µN both films exhibit Elastic

Get Price### First-principles calculations of hydrostatic pressure

Oct 01 2012 · Six transition metal monocarbides (TiC VC CrC NbC MoC HfC) with the rock-salt structure were chosen for a detailed comparative ab initio study of their structural electronic elastic and thermodynamic properties at ambient and elevated up to 50 GPa hydrostatic pressures. Special attention was paid to the relation between the elastic and bonding properties and the number of

Get Price### (PDF) Thermodynamic properties of 3C—SiC

Several thermodynamical properties of 3C-SiC are also assessed characteristics of cubic silicon carbide (3C-SiC). in terms of the bonding and elastic properties of 3C-SiC with comparison

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Sep 18 2013 · The lattice dynamic elastic superconducting and thermodynamic properties of the high-pressure cubic metallic phase AlH3 are studied within density function theory. The calculated elastic modulus and phonon dispersion curves at various pressures indicate that the cubic phase is both mechanically and dynamically stable above 73 GPa. The superconducting transition temperature was

Get Price### Investigation on Structural Elastic and Thermodynamic

gate the physical properties such as structural elastic and thermodynamic properties of this new compound in magnesium-transition metal (Mg-Ni) system. Thus in this work we carried out a systematic theoretical corresponding author e-mail sd.boucetta gmail investigation using ﬁrst principle calculations which is

Get Price### Materials Science Engineering A

Cubic silicon carbide (3C-SiC) is an important technological material ﬁnding uses in applications such as ceramic armors nuclear-fuel claddings abrasives and sensors 1 2 . Consequently there has been an ongoing effort in developing a fundamental characterization of 3C-SiC properties under thermal and mechan-ical stimuli 3–5 .

Get Price### Elastic coefﬁcients and moduli for cubic silicon carbide

Elastic coefﬁcients and moduli for cubic silicon carbide corundum and ferric tourmaline The high predictive power of ﬁrst-principles cal-culations is demonstrated with the calculation of elastic coefﬁcients and moduli for cubic silicon car-bide -SiC corundum -Al2O3 and ferric tour-maline schorl with a fairly complex crystal struc-¨

Get Price### Lattice Dynamical Elastic Thermodynamic Properties and

Lattice Dynamical Elastic Thermodynamic Properties and Sound Velocities of 3C-SiC A.K. Kushwaha∗ DepartmentofPhysics K.N.Govt. P.G.CollegeGyanpur Bhadohi India (ReceivedAugust11 2016inﬁnalformMarch29 2018) We present a theoretical investigation of lattice dynamical properties the zone boundary phonons elastic

Get Price### First-Principles Calculations of Elastic and Thermodynamic

the equilibrium lattice constants elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K the relationship between bulk modulus B and pressure is also obtained.

Get Price### mp-66 C (cubic Fd-3m 227)The Materials Project

C is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. C is bonded to four equivalent C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å.

Get Price### Lattice Dynamical Elastic Thermodynamic Properties and

Lattice Dynamical Elastic Thermodynamic Properties and Sound Velocities of 3C-SiC A.K. Kushwaha∗ DepartmentofPhysics K.N.Govt. P.G.CollegeGyanpur Bhadohi India (ReceivedAugust11 2016inﬁnalformMarch29 2018) We present a theoretical investigation of lattice dynamical properties the zone boundary phonons elastic

Get Price### Materials Science Engineering A

Cubic silicon carbide (3C-SiC) is an important technological material ﬁnding uses in applications such as ceramic armors nuclear-fuel claddings abrasives and sensors 1 2 . Consequently there has been an ongoing effort in developing a fundamental characterization of 3C-SiC properties under thermal and mechan-ical stimuli 3–5 .

Get Price### Structural Elastic Thermodynamic and Phonon Properties

order elastic constants shear modulus Young s modulus and Poisson s ratio. Phonon dispersion curves have been obtained using the first-principle linear-response approach of the density-functional perturbation theory. We have also performed the thermodynamic properties of EuX3 (X=Pd Sn and In) intermetallic compounds by using

Get Price### Elastic and thermodynamical properties of cubic (3C

The 3C SiC ceramics lattice infers mechanical stiffening thermal softening and ductile (brittle) nature from the pressure (temperature) dependent elastic constants behaviour.

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