相关论文: Density dependence of thermal conductivity in nano…

Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural…

Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…

We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…

Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…

The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…

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.…

Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of…

Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…

Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While…

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…

Amorphous materials are also distinguished from crystals by their thermal properties. The structural disorder seems to be responsible both for a significant increase in heat capacity compared to crystals of the same composition, but also…

We report electrical transport measurements on individual disordered carbon nanotubes, grown catalytically in a nanoporous anodic aluminum oxide template. In both as-grown and annealed types of nanotubes, the low-field conductance shows as…

The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…

Nanoporous materials are of broad interest for various applications, in particular advanced thermoelectric materials. The introduction of nanoscale porosity, even at modest levels, has been known to drastically reduce a materials thermal…

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…

Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…

We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…

Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…