Using molecular dynamics simulations and model graphene layers in an organic matrix we demonstrate that interfacial thermal resistance determined via relaxation method is up to order of magnitude larger than from direct simulation heat transfer across the matrix-graphene-matrix interface. We provide explanation this difference based on spectral analysis frequency-dependent vibrational temperature. The importance our finding lies fact mimics experimental laser-based pump-probe measurements...

To realize antiferromagnetic spintronics in the nanoscale, it is highly desirable to identify new nanometer-scale metals with both high Néel temperature and large spin–orbit coupling. In this work, on basis of first-principles calculation particle swarm optimization (PSO) global structure search, we demonstrate that a two-dimensional Mn2C monolayer an metal Mn magnetic moment ∼3μB. has anti-site MoS2 sheet carbon atoms hexagonally coordinated by neighboring atoms. Remarkably, in-plane...

A recent experiment shows that the ${K}^{\ensuremath{'}}K$ valley degeneracy can be lifted in monolayer ${\mathrm{WSe}}_{2}$ deposited on a layered ferromagnetic substrate of ${\mathrm{CrI}}_{3}$. In this work, we take van der Waals heterostructure ${\mathrm{WSe}}_{2}/{\mathrm{CrI}}_{3}$ to model ${\mathrm{CrI}}_{3}$ and investigate effects underpinning splitting based first-principles calculations. We demonstrate interfacial atom superposition plays an important role W-Cr is essential for...

Electrical manipulation of spin-polarized current is highly desirable for ultracompact spintronic device technology and can be achieved in an altermagnetic bilayer by combining the concepts altermagnetism layertronics .

Using molecular dynamics simulations, we study model graphene nanoplatelets and carbon nanotubes in an organic matrix. We demonstrate that, despite relatively high interfacial thermal resistance between the filler matrix, conductivity enhancement of nanocomposite can be very significant. Our results suggest that agglomeration low aspect ratio conductive nanofiller additive are primarily responsible for limited reported to date. Mapping simulation on homogenization model, accounting...

Abstract The thermal conductivity of gas‐permeated single‐walled carbon nanotube (SWCNT) aerogel (8 kg m −3 density, 0.0061 volume fraction) is measured experimentally and modeled using mesoscale atomistic simulations. Despite the high isolated SWCNTs, evacuated 0.025 ± 0.010 W −1 K at a temperature 300 K. This very low value result porosity interface conductance tube–tube junctions (estimated as 12 pW ). Thermal measurements analysis (H 2 , He, Ne, N Ar) show that gas molecules transport...

Using molecular dynamics simulations, we expose phonon interference effects in thermal transports across a self-assembled monolayer (SAM) of alkanethiol molecules covalently bonded to (111) gold substrate and physically silicon. In particular, show that the conductance SAM-Au interface depends on bonding strength at SAM-Si transmission coefficients strong oscillatory dependence frequency, with features diminishing increasing SAM thickness. To explore generality this behavior analyze simple...

We report results of atomistic computations for the interactions small mobile helium clusters (Hen) with free surfaces and grain boundaries (GBs) in tungsten toward development continuum drift-diffusion-reaction models dynamics plasma-exposed tungsten. Molecular-statics (MS) simulations based on reliable many-body interatomic potentials are carried out Hen (1 ≤ n 7) near sinks to obtain potential energy profiles as a function clusters' center-of-mass distance from sink. Sinks investigated...

We report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces tungsten, considered as plasma facing component in nuclear fusion reactors. employ hierarchy atomic-scale simulations based reliable interatomic interaction potential, including molecular-statics to understand the origin surface segregation, targeted molecular-dynamics (MD) near-surface cluster reactions, and large-scale MD evolution plasma-exposed tungsten. find that small, mobile He n (1⩽ ⩽ 7)...

We synthesized a novel 2D hybrid material composed of Li₂FeSiO₄ nanorods (LFSNRs) anchored on graphene.

We report the results of a systematic atomic-scale analysis reactions small mobile helium clusters (Hen, 4 ≤ n 7) near low-Miller-index tungsten (W) surfaces, aiming at fundamental understanding near-surface dynamics helium-carrying species in plasma-exposed tungsten. These are attracted to surface and migrate by Fickian diffusion drift due thermodynamic driving force for segregation. As toward surface, trap mutation (TM) cluster dissociation activated rates higher than bulk. TM produces W...

We report results on the lattice thermal conductivities of tungsten single crystals containing nanoscale-sized pores or voids and helium (He) nanobubbles as a function void/bubble size gas pressure in He bubbles based molecular-dynamics simulations. For reference, we calculated perfect along different crystallographic directions at room temperature found them to be about 10% overall conductivity with weak dependence heat flux direction. The presence nanoscale crystal causes significant...

Electrocatalytic nitrate reduction (NRR) represents one promising alternative to the Haber-Bosch process for NH3 production due lower reaction energy barrier compared N2 and potential recycling of nitrogen source from wastewater. The metal oxides with oxygen vacancy (Ov) display high selectivities in NRR (NO2-/N2 as side products), but complexity Ov enrichment inferior hydrogen adsorption on make an inefficient process. Herein, superior dual-site electrocatalyst that is composed Ov-enriched...

In spite of the observation various exotic correlated physics in twisted graphene and transition metal dichalcogenides, it remains a great challenge to prepare bilayers puckered elemental layered crystals developing field twistronics. Here, we report first discovery success epitaxial growth 39°-twisted bilayer α-Sb. Molecular dynamics simulations verify that α-Sb is energetically stable, consistent with experiments. Scanning tunneling spectroscopy combination first-principles calculations...

We present atomistic simulations that show transport of helium is inhibited on grain boundaries in tungsten. This finding contrary to self-diffusion, or diffusion substitutional impurities metals, for which generally enhanced along boundaries, but similar the behavior observed hydrogen past studies low-angle also occurs via interstitial diffusion. In case tungsten, biased toward once a atom group atoms boundary,diffusion impeded rather than enhanced. The reduced rate produces higher...

We study the elastic response of graphene nanomeshes based on molecular-statics and molecular-dynamics simulations uniaxial tensile deformation tests. Elastic properties are determined as a function nanomesh architecture, namely, lattice arrangement pores, pore morphology, material density (ρ), edge passivation, scaling laws for dependence modulus M, M(ρ), established. find that, circular unpassivated M scales with square ρ. Deviations from quadratic most strongly influenced by morphology...

We theoretically demonstrate that screw dislocation (SD), a 1D topological defect widely present in semiconductors, exhibits ubiquitously new form of spin-orbit coupling (SOC) effect. Differing from the known conventional 2D Rashba-Dresselhaus (RD) SOC effect typically exists at surfaces or interfaces, deep-level nature SD-SOC states semiconductors readily makes it an ideal SOC. Remarkably, spin texture SD-SOC, pertaining to inherent symmetry SD, significantly higher degree coherency than...

The thermal conductances of the carbon nanotube (CNT) junctions that would be found in a CNT aerogel are predicted using molecular dynamics simulations. At temperature 300 K, conductance perpendicular junction converges to 40 pW/K as lengths approach 100 nm. key geometric parameter affecting is angle formed by two CNTs. pressures above 1 bar, presence surrounding gas leads an effective increase providing parallel path for energy flow.

We study the mechanical behavior and fracture of graphene nanomeshes (GNMs) consisting hexagonal lattices unpassivated circular pores based on molecular-dynamics simulations uniaxial tensile deformation tests. analyze GNMs' response as a function their porosity for porosities up to 80%. find that strain exhibits minimum at ∼15%, which marks onset transition in nanomeshes; beyond this critical porosity, GNM ductility increases toughness remains practically constant with increasing porosity....

Abstract This paper considers the crystallographic texture evolution in a 1008 low carbon steel. The along uniaxial, plane strain and balanced biaxial states were measured. For uniaxial testing, grains tend to rotate such that <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mo>{</mml:mo> <mml:mn>111</mml:mn> <mml:mo>}</mml:mo> <mml:mo>〈</mml:mo> <mml:mn>1</mml:mn> <mml:mover> <mml:mrow> </mml:mrow> <mml:mo>̄</mml:mo> </mml:mover> <mml:mn>0</mml:mn> <mml:mo>〉</mml:mo>...