Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

https://cyberleninka.org/article/n/768408.pdf

Mechanical properties of graphene and graphene-based nanocomposites

The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

Intrinsic ripples in graphene

Materials and structures with negative Poisson's ratio exhibit a counter-intuitive behaviour. Under uniaxial compression (tension), these materials and structures contract (expand) transversely. The materials and structures that possess this feature are also termed as 'auxetics'. Many desirable properties resulting from this uncommon behaviour are reported. These superior properties offer auxetics broad potential applications in the fields of smart filters, sensors, medical devices and protective equipment. However, there are still challenging problems which impede a wider application of auxetic materials. This review paper mainly focuses on the relationships among structures, materials, properties and applications of auxetic metamaterials and structures. The previous works of auxetics are extensively reviewed, including different auxetic cellular models, naturally observed auxetic behaviour, different desirable properties of auxetics, and potential applications. In particular, metallic auxetic materials and a methodology for generating 3D metallic auxetic materials are reviewed in details. Although most of the literature mentions that auxetic materials possess superior properties, very few types of auxetic materials have been fabricated and implemented for practical applications. Here, the challenges and future work on the topic of auxetics are also presented to inspire prospective research work. This review article covers the most recent progress of auxetic metamaterials and auxetic structures. More importantly, several drawbacks of auxetics are also presented to caution researchers in the future study.

Auxetic metamaterials and structures: a review

Understanding phonon transport across interfaces serves as a major tool to advance a diverse spectrum of fundamental and applied research. Unlike bulk materials, where the three-phonon scattering process is relatively straightforward to investigate, little research has been dedicated to the detailed analysis of the three-phonon scattering process at interfaces due to the complexity of interfaces and the mismatch of phonon dispersions of the two connecting parts. Based on the nonequilibrium molecular dynamics simulation, which is one of the most popular approaches to investigate the thermal conductance, we develop an explicit theoretical framework by considering the full third-order force constants field to quantify the two- and three-phonon scattering at interfaces. Bulk Ar is used as a benchmark to validate the computational scheme by comparing the results with those using the all-order phonon scattering method [frequency-dependent directly decomposed method; Y. Zhou and M. Hu, Phys. Rev. B 92, 195205 (2015)]. Then, Ar--heavy Ar and Si-Ge interfaces are studied and the respective role of two- and three-phonon scattering processes is quantitatively characterized at different temperatures. Moreover, all four different types of the three-phonon scattering process are explicitly evaluated. The method developed herein for splitting the two- and three-phonon scattering processes in the interfacial heat transport is expected to advance our understanding of the phonon process at interfaces, and will facilitate designing high-performance interfacial structures in terms of efficient thermal management.

Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations

Thermoelectrics offer an attractive pathway for addressing an important niche in the globally growing landscape of energy demand. Nanoengineering existing low-dimensional thermoelectric materials pertaining to realizing fundamentally low thermal conductivity has emerged as an efficient route to achieve high energy conversion performance for advanced thermoelectrics. In this paper, by performing nonequilibrium and Green–Kubo equilibrium molecular dynamics simulations we report that the thermal conductivity of Si nanowires (NWs) in polycrystalline form can reach a record low value substantially below the Casimir limit, a theory of diffusive boundary limit that regards the direction-averaged mean free path is limited by the characteristic size of the nanostructures. The astonishingly low thermal conductivity of polycrystalline Si NW is 269 and 77 times lower with respect to that of bulk Si and pristine Si NW, respectively, and is even only about one-third of the value of the purely amorphous Si NW at room te...

Record Low Thermal Conductivity of Polycrystalline Si Nanowire: Breaking the Casimir Limit by Severe Suppression of Propagons.

Crack propagation behaviors at Cu/SiC interface by molecular dynamics simulation

Pursuing extremely low interfacial thermal resistance has long been the task of many researchers in the area of nano-scale heat transfer, in particular pertaining to improve heat dissipation performance in electronic cooling. While it is well known and documented that confining a macroscopic third layer between two dissimilar materials usually increases the overall interfacial thermal resistance, no research has realized the fundamental decrease in resistance so far. By performing nonequilibrium molecular dynamics simulations, we report that the overall interfacial thermal resistance can be reduced by 6 fold by confining mass graded materials with thickness of the order of nanometers. As comparison we also studied the thermal transport across the perfectly abrupt interface and the widely used alloyed (rough) interface, which shows an opposing and significantly large increase in the overall thermal resistance. With the help of frequency dependent interfacial thermal conductance and wave packet dynamics simulation, different mechanisms governing the heat transfer across these three types of interfaces are identified. It is found that for the rough interface there are two different regimes of interfacial heat transfer, which originates from the competition between phonon scattering and the thickness of the interface. The mechanism of dramatically improved interfacial heat transfer across the nano-confined mass graded interface resides in the minor phonon reflection when the phonons first reach the mass graded area and the rare occurrence of phonon scattering in the subsequent interior region. The phonons are found to be gradually truncated by the geometric interfaces and can travel through the mass graded layer with a high transmission coefficient, benefited from the small mass mismatch between two neighboring layers in the interfacial region. Our findings provide deep insight into the phonon transport across nano-confined mass graded layers and also offer significant guidance for designing advanced thermal interface materials.

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An excellent candidate for largely reducing interfacial thermal resistance: a nano-confined mass graded interface

By carefully and systematically performing Green–Kubo equilibrium molecular dynamics simulations, we report that the thermal conductivity (κ) of Si nanowires (NWs) does not diverge but converges and increases steeply when NW diameter (D) becomes extremely small (dκ/dD < 0), a long debate of one-dimensional heat conduction in history. The κ of the thinnest possible Si NWs reaches a superhigh level that is as large as more than 1 order of magnitude higher than its bulk counterpart. The abnormality is explained in terms of the dominant normal (N) process (energy and momentum conservation) of low frequency acoustic phonons that induces hydrodynamic phonon flow in the Si NWs without being scattered. With D increasing, the downward shift of optical phonons triggers strong Umklapp (U) scattering with acoustic phonons and attenuates the N process, leading to the regime of phonon boundary scattering (dκ/dD < 0). The two competing mechanisms result in nonmonotonic diameter dependence of κ with minima at critical di...

Nonmonotonic Diameter Dependence of Thermal Conductivity of Extremely Thin Si Nanowires: Competition between Hydrodynamic Phonon Flow and Boundary Scattering

Yanguang Zhou

Papers

Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations

Record Low Thermal Conductivity of Polycrystalline Si Nanowire: Breaking the Casimir Limit by Severe Suppression of Propagons.

Crack propagation behaviors at Cu/SiC interface by molecular dynamics simulation

An excellent candidate for largely reducing interfacial thermal resistance: a nano-confined mass graded interface

Nonmonotonic Diameter Dependence of Thermal Conductivity of Extremely Thin Si Nanowires: Competition between Hydrodynamic Phonon Flow and Boundary Scattering