On the transferability of interaction potentials for condensed phases of silicon

Michelin, José Vitor; Gonçalves, Luis G.V.; Rino, José Pedro

doi:10.1016/j.molliq.2019.04.076

Cited by 5 publications

(3 citation statements)

References 64 publications

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“…Continuing in the vein of previous simulation work [6,[10][11][12], we therefore make use of interatomic potentials for modelling the forces acting on/between atoms rather than more accurate methods such as Density Functional Theory (DFT). The Stillinger-Weber (SW) potential [21] and the Tersoff potential [22] are common choices of interatomic potentials when modelling silicon, both being found to give a good balance of transferability between different geometries and computational efficiency [23]. We performed simulations using both potentials to confirm that any predicted trends for the change in κ lat as the design parameters are varied is independent of the choice of interatomic potential.…”

Section: Atomistic Simulationmentioning

confidence: 97%

Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications

Lees,

Durham,

Reardon

et al. 2023

Phys. Scr.

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Thermoelectric materials have the potential to convert waste heat into electricity, but their thermoelectric efficiency must be improved before they are effective and economically viable. One promising route to improving thermoelectric efficiency in thin-film thermoelectric materials is to reduce the material’s thermal conductivity through nanopatterning the surface. In this work nanoscale phononic resonators are introduced to the surface, and their potential to reduce thermal conductivity is explored via coupled experimental and theoretical techniques. Atomistic modelling is used to predict the dependence of the thermal conductivity on different design parameters and used to guide the design and fabrication of silicon fishbone nanostructures. The nanostructure design incorporates a variation on design parameters such as barb length, width and spacing along the shaft length to enable correlation with changes in thermal conductivity. The thermal characteristics of the nanostructures are investigated experimentally using the spatial resolution of scanning thermal microscopy to correlate changes in thermal conductivity with the changes in the structure parameters. The method developed uses a microheater to establish a temperature gradient along the structure which will be affected by any local variations in thermal conductivity. The impact on the thermal gradient and consequently on the tip temperature is modelled using finite element computer simulations. Experimental changes as small as 7.5% are shown to be detectable in this way. Despite the experimental technique being shown to be able to detect thermal changes far smaller than those predicted by the modelling, no modifications of the thermal conductivity are detected. It is concluded that in order to realise the effects of phononic resonators to reduce thermal conductivity, that much smaller structures with a greater ratio of resonator to shaft will be needed.

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Section: Atomistic Simulationmentioning

confidence: 97%

Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications

Lees,

Durham,

Reardon

et al. 2023

Phys. Scr.

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“…The ability of potentials for 3D silicon to reproduce 2D silicon is poorly studied. There are several papers in which the quality of potentials for 3D silicon has been assessed [ 10 – 12 ], but not for silicene. The intention of this work is first to determine the structural and mechanical properties of 2D silicon using the first-principles method and then to test the ability of different interatomic potentials to reproduce these properties.…”

Section: Introductionmentioning

confidence: 99%

Transferability of interatomic potentials for silicene

Maździarz

2023

Beilstein J. Nanotechnol.

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The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large honeycomb dumbbell silicene phases, were obtained using density functional theory and molecular statics calculations with Tersoff, MEAM, Stillinger–Weber, EDIP, ReaxFF, COMB, and machine-learning-based interatomic potentials. A quantitative systematic comparison and a discussion of the results obtained are reported.

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“…These circumstances complicate the use of classical interatomic force fields. Due to their rigid functional form these models are usually very poorly transferable and thus work only for the specific phases and properties they were designed for [23].…”

Section: Introductionmentioning

confidence: 99%

Neural-network force field backed nested sampling: Study of the silicon p−T phase diagram

Unglert,

Carrete,

Pártay

et al. 2023

Phys. Rev. Materials

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Nested sampling is a promising method for calculating phase diagrams of materials. However, if accuracy at the level of ab initio calculations is required, the computational cost limits its applicability. In the present work, we report on the efficient use of a neural-network force field in conjunction with the nested-sampling algorithm. We train our force fields on a recently reported database of silicon structures evaluated at the level of density functional theory and demonstrate our approach on the low-pressure region of the silicon pressure-temperature phase diagram between 0 and 16 GPa. The simulated phase diagram shows good agreement with experimental results, closely reproducing the melting line. Furthermore, all of the experimentally stable structures within the investigated pressure range are also observed in our simulations. We point out the importance of the choice of exchange-correlation functional for the training data and show how the r2SCAN meta-generalized gradient approximation plays a pivotal role in achieving accurate thermodynamic behavior. We furthermore perform a detailed analysis of the potential energy surface exploration and highlight the critical role of a diverse and representative training data set.

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On the transferability of interaction potentials for condensed phases of silicon

Cited by 5 publications

References 64 publications

Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications

Nanoscale Si fishbone structures for manipulating heat transport using phononic resonators for thermoelectric applications

Transferability of interatomic potentials for silicene

Neural-network force field backed nested sampling: Study of the silicon p−T phase diagram

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