# elastic and thermodynamical properties of cubic 3c

### Structural elastic mechanical and thermodynamic

Jul 25 2018 · The present work aims to study the structural elastic mechanical and thermodynamic properties of the newly discovered orthorhombic Cmcm structure HfB 4 (denoted as Cmcm-HfB 4 hereafter) under pressure by the first-principles calculations. The obtained equilibrium structure parameters and ground-state mechanical properties were in excellent agreement with the other

Chat Online### 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.

Chat Online### 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

Chat Online### 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

Chat Online### 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 .

Chat Online### 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

Chat Online### Molecular dynamics simulations of the structural elastic

Temperature effect modulus Y which are the most interesting elastic properties for Since the molecular dynamics method treats the motion of the applications are also calculated in terms of the computed data atoms classically it will correctly determine the thermodynamical using the following relations 48 properties above the Debye

Chat Online### High-temperature mechanical and thermodynamic properties

Nov 05 2018 · The obvious anisotropy of linear expansion and elasticity is found for 3C-SiC while it is not distinct for other non-cubic SiC polytypes. Results show that the temperature dependences of mechanical properties exhibit the softening behavior in which small linear reduction (∼4.4 ) in Vickers hardness and shear modulus but large linear

Chat Online### Elastic superconducting and thermodynamic properties of

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

Chat Online### QDPLFDODQGGLHOHFWULF SURSHUWLHVRIFXELF6L

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

Chat Online### GEOL C365 Lecture 2 Elastic Properties of Crystal Structures

Having discussed the essential thermodynamic (Lecture 1) and elastic properties of solid systems we can now put them together. The combination of the effect of temperature and the effect of pressures (stress) through thermal expansion a and incompressibility K is called thermoelastic coupling and is the most important cross-term in

Chat Online### 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.

Chat Online### B1--B2 structural phase transition and elastic properties

transformation and elastic properties ofsemi-magnetic semiconductors Zn1-xMxSe (M = Mn Fe and Cd) Dinesh Varshney U Sharma and N Kaurav-High-pressure phase transformation and elastic behavior of XC (X = Si Ge Sn and Pt) compounds Netram Kaurav-Recent citations Elastic and thermodynamical properties of cubic (3C) silicon carbide under high

Chat Online### 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

Chat Online### Elastic superconducting and thermodynamic properties of

The lattice dynamic elastic superconducting and thermodynamic properties of the high-pressure cubic metallic phase AlH 3 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.

Chat Online### Elastic and thermodynamic properties of zirconium- and

3.2 Electronic properties 3.2a Band structures The self-consistent band structures of parent Rh 3V compound are shown in ﬁgure 3a–e. From ﬁgure 3c and e where fat bands are drawn for Rh-d and V-d it is understood that the states around the Fermi level in Rh 3V are signiﬁcantly due to Rh-d and V-d states further there is

Chat Online### First Principles Study of the Structural Elastic and

Structural elastic modulus for the SrTiO 3 crystal in the cubic (Pm3m) phase were calculated by the first-principles calculations using the plane wave pseudo potential calculations (PP-PW) im-plemented in the ABINIT package within density functional theory and the generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE-GGA) functional.

Chat Online### (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

Chat Online### 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 beha- viour.

Chat Online### (PDF) 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.

Chat Online### Structural elastic mechanical and thermodynamic

Jul 25 2018 · The present work aims to study the structural elastic mechanical and thermodynamic properties of the newly discovered orthorhombic Cmcm structure HfB 4 (denoted as Cmcm-HfB 4 hereafter) under pressure by the first-principles calculations. The obtained equilibrium structure parameters and ground-state mechanical properties were in excellent agreement with the other

Chat Online### 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

Chat Online### 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

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