相关论文: Understanding Divergent Thermal Conductivity in Si…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic…
We provide molecular dynamics simulation of heat transport and thermal energy diffusion in one-dimensional molecular chains with different interparticle pair potentials at zero and non-zero temperature. We model the thermal conductivity…
Density-functional theory may be used to predict both the frequency and the dipole moment of the fundamental oscillations of molecular crystals. Suitably polarized photons at those frequencies excite such oscillations. Thus, in principle,…
The electronic and transport properties of graphene modulated by magnetic barrier arrays are derived for finite temperature. Prominent conductance gaps, originating from quantum interference effects are found in the periodic array case.…
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of…
The accurate determination of thermal conductivity $\kappa(T)$ in bulk materials at room temperature and above is crucial for evaluating their compatibility for specific applications. The 3$\omega$ technique is an established methodology…
We consider $d$-dimensional chains of (an)harmonic oscillators we perturb by a noise conserving energy or energy and momentum. We review the thermal conduction properties we obtained for these systems and conclude by several open questions.
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive…
How ordered phases melt in low-dimensional quantum materials remain difficult to resolve because the relevant fluctuations are dynamic and charge neutral. In this work, we show that thermal transport provides a sensitive probe of these…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
In this paper an analytical and numerical study of anharmonic vibrations of monatomic chain and graphene in transverse (perpendicular) with respect to the chain/plane direction is presented. Due to the lack of odd anharmonicities and…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
The transport properties of high-performance thin-film transistors (TFT) made with a regio-regular poly(thiophene) semiconductor (PQT-12) are reported. The room-temperature field-effect mobility of the devices varied between 0.004 cm2/V s…
Phonon engineering focuses on heat transport modulation on atomic-scale. Different from reported methods, it is shown that electric field can also modulate heat transport in ferroelectric polymers, poly(vinylidene fluoride), by both…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
Effects of strong phonon anharmonicity of a type-I clathrate Ba$_{\rm 8}$Ga$_{\rm 16}$Sn$_{\rm 30}$ induced by quadruple-well potential of guest atoms were investigated. Phonon transport including coherent interbranch component was analyzed…