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V. Sorkin

Publications and source records attributed to V. Sorkin.

11 recordsLinked to original sources
arXiv2018

Mechanical Properties of Pristine and Defective Carbon-Phosphide Monolayers: A Density Functional Tight-Binding Study

Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along armchair (AC) and zigzag (ZZ) directions. Two variants of carbon phosphide were studied and two types of carbon and phosphorous vacancies (single and double) were considered. It was found that carbon monovacancies have the lowest formation energy, while phosphorous divacancies have the highest one in both CP allotropes. A strong mechanical anisotropy for carbon phosphide was found with the Youngś modulus and the failure stress along ZZ direction being an order of magnitude larger than those along AC direction. In both allotropes, the Youngs modulus, failure stress and strain are considerably affected by vacancies, especially along AC direction. Fracture of pristine CP monolayer occurred via the rupture of phosphorous-phosphorous bonds when CP monolayer is stretched along AC direction, while via the rupture of carbon-phosphorous bonds when stretched along ZZ direction. The failure strain and stress along the AC direction are affected only by phosphorous vacancies, while along the ZZ direction, they are almost equally affected by both phosphorous and carbon vacancies. These understandings may provide useful guidelines for potential applications of CP monolayers in nanoelectromechanical systems.

cond-mat.mtrl-sci↗
arXiv2017

Mechanical Twinning in Phosphorene

We investigate the deformation and failure mechanisms of phosphorene sheet and nanoribbons under uniaxial tensile strain along the zigzag direction using the density functional tight-binding method. Surprisingly, twin-like deformation occurs homogenously across the phosphorene sheet, which significantly increases its failure strain. Vacancies within the sheet lead to the heterogeneous nucleation of twins at a lower critical strain which, subsequently, propagate across the entire sheet. Twin-like deformation always occurs heterogeneously in phosphorene nanoribbons (with or without vacancies). Propagation of the twins is interrupted by fracture which initiates along the ribbon edge. The underlying mechanism is bond breaking between the atoms within phosphorene puckers and simultaneous bond formation between the atoms in neighboring puckers. This unusual deformation behavior in phosphorene may be exploited in novel nano-electronic-mechanical applications.

cond-mat.mtrl-sci↗
arXiv2016

Mechanical Properties and Failure Behavior of Phosphorene with Grain Boundaries

Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect pairs (oriented along the AC direction) are stronger than the low-angle tilt boundaries with a lower defect density, and similarly the large angle boundaries with a higher density of (4|8) defect pairs (oriented along the ZZ direction) are stronger than the low-angle boundaries with a lower defect density. The failure is due to the rupture of the most pre-strained bonds in the heptagons of the (5|7) defect pair or octagons of the (4|8) pairs. The large-angle grain boundaries are better off in accommodating the pre-strained bonds in heptagons and octagons defects, leading to a higher failure stress and strain. The results cannot be described by Griffith-type fracture mechanics criterion since it does not take into account the bond pre-stretching. Interestingly, these anomalous mechanical and failure characteristics of tilt grain boundaries in phosphorene are also shared by graphene and hexagonal born-nitride, signifying that they may be universal for 2D materials. The findings revealed here may be useful in tuning the mechanical properties of phosphorene via defect engineering for specific applications.

cond-mat.mtrl-sci↗
arXiv2016

Mechanical Properties of Phosphorene Nanotubes: A Density Functional Tight-Binding Study

Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and failure of PNTs are very anisotropic. For ZZ PNTs, three deformation phases are recognized: The primary linear elastic phase, which is associated with the interactions between the neighboring puckers, succeeded by the bond rotation phase, where the puckered configuration of phosphorene is smoothed via bond rotation, and lastly the bond elongation phase, where the P-P bonds are directly stretched up to the maximally allowed limit and the failure is initiated by the rupture of the most stretched bonds.

cond-mat.mes-hall↗
arXiv2006

New excitations in bcc $^{4}$He - an inelastic neutron scattering study

We report neutron scattering measurements on bcc solid $^{4}$% He. We studied the phonon branches and the recently discovered ''optic-like'' branch along the main crystalline directions. In addition, we discovered another, dispersionless "optic-like'' branch at an energy around 1 meV ($\sim$~11K). The properties of the two "optic-like" branches seem different. Since one expects only 3 acoustic phonon branches in a monoatomic cubic crystal, these new branches must represent different type of excitations. One possible interpretation involves localized excitations unique to a quantum solid.

cond-mat.other↗
arXiv2006

Path-integral Monte Carlo study of phonons in the bcc phase of Helium-3

Using Path Integral Monte Carlo and the Maximum Entropy method, we calculate the dynamic structure factor of solid He-3 in the bcc phase at a finite temperature of T = 1.6 K and a molar volume of 21.5 cm^3. From the single phonon dynamic structure factor, we obtain both the longitudinal and transverse phonon branches along the main crystalline directions, [001], [011] and [111]. Our results are compared with other theoretical predictions and available experimental data.

cond-mat.mtrl-sci↗
arXiv2005

The influence of boundaries on high pressure melting experiments

At low pressure, free surfaces play a crucial role in the melting transition. Under pressure, the surface of the sample is acted upon by some pressure transmitting medium. To examine the effect of this medium on melting, we performed Monte Carlo simulations of a system of argon atoms in the form of a slab with two boundaries. We examined two cases, one with a soft and the other with a rigid medium at the boundaries. We found that in the presence of a rigid medium, melting resembles the mechanical lattice instability found in a surface-free solid. With a soft medium at the boundary, melting begins at the surface and at a lower temperature. The relevance of these results to experiment is discussed.

cond-mat.stat-mech↗
arXiv2005

Path Integral Monte Carlo study of phonons in the bcc phase of $^4$He

Using Path Integral Monte Carlo and the Maximum Entropy method, we calculate the dynamic structure factor of solid $^4$He in the bcc phase at a finite temperature of T = 1.6 K and a molar volume of 21 cm$^3$. Both the single-phonon contribution to the dynamic structure factor and the total dynamic structure factor are evaluated. From the dynamic structure factor, we obtain the phonon dispersion relations along the main crystalline directions, [001], [011] and [111]. We calculate both the longitudinal and transverse phonon branches. For the latter, no previous simulations exist. We discuss the differences between dispersion relations resulting from the single-phonon part vs. the total dynamic structure factor. In addition, we evaluate the formation energy of a vacancy.

cond-mat.stat-mech↗
arXiv2003

Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting

We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers with a free surface. We investigated premelting phenomena at the low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the temperature increases, the V(111) surface disorders first, then the V(100) surface, while the V(110) surface remains stable up to the melting temperature. Also, as the temperature increases, the disorder spreads from the surface layer into the bulk, establishing a thin quasiliquid film in the surface region. We conclude that the hierarchy of premelting phenomena is inversely proportional to the surface atomic density, being most pronounced for the V(111) surface which has the lowest surface density.

cond-mat.stat-mech↗
arXiv2003

Molecular dynamics study of melting of a bcc metal-vanadium I: mechanical melting

We present molecular dynamics simulations of the homogeneous (mechanical) melting transition of a bcc metal, vanadium. We study both the nominally perfect crystal as well as one that includes point defects. According to the Born criterion, a solid cannot be expanded above a critical volume, at which a 'rigidity catastrophe' occurs. This catastrophe is caused by the vanishing of the elastic shear modulus. We found that this critical volume is independent of the route by which it is reached whether by heating the crystal, or by adding interstitials at a constant temperature which expand the lattice. Overall, these results are similar to what was found previously for an fcc metal, copper. The simulations establish a phase diagram of the mechanical melting temperature as a function of the concentration of interstitials. Our results show that the Born model of melting applies to bcc metals in both the nominally perfect state and in the case where point defects are present.

cond-mat.mtrl-sci↗