A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation ~LDA! and generalized gradient approximation ~GGA!. The calculated values compare favorabl...

The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...

Improved rigorous bounds on the effective elastic and transport properties of a transversely isotropic fiber-reinforced material composed of oriented, infinitely long, multisized circular cylinders distributed throughout a matrix are computed. Specifically, we evaluate such bounds on the effective axial shear modulus (which includes, by mathematical analogy, the transverse conductivity), effect...

There was employed the density functional theory plane-wave pseudopotential method with local density approximation and generalized gradient approximation to investigate the structural, elastic and mechanical properties of the intermetallic compound Ni3Ga. The calculated equilibrium lattice constant and bulk modulus are in good agreement with the experimental values. The elastic constants were ...

Isothermal compression of poly (dimethylsiloxane), 1,4-poly(butadiene), and a model Estane (in both pure form and a nitroplasticized composition similar to PBX-9501 binder) at pressures up to 100 kbars has been studied using atomistic molecular dynamics (MD) simulations. Comparison of predicted compression, bulk modulus, and U(s)-u(p) behavior with experimental static and dynamic compression da...

Substantial softening in the bulk modulus (a factor of five) and a negative Poisson ratio (-0.25) have been observed via broadband viscoelastic spectroscopy in the vicinity of the Curie point of a barium titanate ceramic. These effects were observed under electrical short-circuit conditions at low deformation frequencies. Softening was less in an electric open circuit or at higher frequencies. ...

I 4 ¯ -carbon was first proposed by Zhang et al., this paper will report regarding this phase of carbon. The present paper reports the structural and elastic properties of the three-dimensional carbon allotrope I 4 ¯ -carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted I 4 ¯ -carbon is thermodynami...

All polymer foams are viscoelastic; for foams used in earplugs, this response is essential to their function. Poisson’s ratio was inferred from viscoelastic response of earplug foam in torsion and bending. Poisson’s ratio increases with frequency as a result of stress induced air flow. Air within the pores contributes to the overall bulk modulus at high frequency, but not at low frequency at wh...

Two-dimensional tin selenide (SnSe) nanosheets were synthesized using a plasma-assisted direct current arc discharge method. The structural characterization indicates that the nanosheets are single-crystalline with an average thickness of ~25 nm and a lateral dimension of 500 nm. The high pressure behaviors of the as-synthesized SnSe nanosheets were investigated by in situ high-pressure synchro...