Information-driven inverse approach to disordered solids: Applications to amorphous silicon

Limbu, Dil Kumar; Atta‐Fynn, Raymond; Drabold, D. A.; Elliott, S. R.; Biswas, Parthapratim

doi:10.1103/physrevmaterials.2.115602

Cited by 10 publications

(10 citation statements)

References 44 publications

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“…The simulated values of S(Q ) in Figure 1 can be seen to agree well with the corresponding experimental data reported in Laaziri et al [31] Likewise, the full width at half-maximum (FWHM) of the BD in Figure 2, %21.4 , matches with the observed value of 18-24 obtained from the Raman "optic peak'' measurements. [41] The FWHM of the BD for the WWW models is also found to be consistent with those obtained from high-quality molecular dynamics simulations, [42,43] and data-driven information-based approaches, [40,44] developed in recent years. A further characterization of the models is possible by examining the statistics of the CN of Si atoms, the dihedral-angle distribution, and the presence of various irreducible rings in the amorphous structures.…”

Section: Resultssupporting

confidence: 77%

On the Origin and Structure of the First Sharp Diffraction Peak of Amorphous Silicon

Dahal

Warren

Biswas

2021

Physica Status Solidi (b)

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The structure of the first sharp diffraction peak (FSDP) of amorphous silicon (a‐Si) near 2 Å−1 is addressed with particular emphasis on the position, intensity, and width of the diffraction curve. By studying a number of continuous random network (CRN) models of a‐Si, it is shown that the position and intensity of the FSDP are primarily determined by radial atomic correlations in the amorphous network on the length scale of 15 Å. A shell‐by‐shell analysis of the contribution from different radial shells reveals that key contributions to the FSDP originate from the second and fourth radial shells in the network, which are accompanied by a background contribution from the first shell and small residual corrections from the distant radial shells. The results from numerical calculations are complemented by a phenomenological discussion of the relationship between the peaks in the structure factor in the wavevector space and the reduced pair‐correlation function in the real space. An approximate functional relation between the position of the FSDP and the average radial distance of Si atoms in the second radial shell in the network is derived, which is corroborated by numerical calculations.

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Section: Resultssupporting

confidence: 77%

On the Origin and Structure of the First Sharp Diffraction Peak of Amorphous Silicon

Dahal

Warren

Biswas

2021

Physica Status Solidi (b)

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“…In this paper, we have studied the structural, electronic, vibrational and thermodynamic properties of amorphous silicon obtained from using an information-driven inverse approach developed in Ref. 17, which simultaneously uses experimental structure factor and a few structural constraints along with a classical total-energy functional. By introducing a subspace optimization scheme, it was shown that structural constraints can be readily incorporated to produce high-quality model configurations of a-Si, which are otherwise very difficult to achieve using the conventional RMC and hybrid RMC schemes.…”

Section: Discussionmentioning

confidence: 99%

“…A detailed description of the method can be found in Ref. 17. Here, we primarily discussed the characteristic features of the resulting models with particular emphasis on the structural, topological, vibrational and thermodynamic properties of the models.…”

Section: Methodsmentioning

confidence: 99%

“…Following Ref. 17, it can be shown that high-quality structural models of a-Si can be generated by inverting experimental diffraction data and structural constraints in conjunction with an appropriate totalenergy functional. For amorphous silicon, the method can be illustrated by employing the modified Stillinger-Weber (SW) potential, 18,19 which is given by,…”

Section: Methodsmentioning

confidence: 99%

“…Other important approaches that are often employed to simulate a-Si are molecular-dynamics (MD) simulations [7][8][9][10] (either ab initio/classical MD or an intermediate approach between the two), reverse Monte Carlo simulations (RMC), [11][12][13] and the recently developed hybrid RMC methods in various flavors [14][15][16] including the Force Enhanced Atomic Refinement (FEAR) approach. 15 In the following, we present briefly an information-driven inverse approach (INDIA), 17 where we have shown that high-quality structural models of amorphous silicon can be produced efficiently by inverting experimental scattering data, such as structure-factor or pair-correlation data, along with additional geometrical and topological information on the local bonding environment of silicon atoms in the amorphous state.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach

2019

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We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have shown that it is possible to generate structural configurations of amorphous silicon, which are superior than the models obtained from conventional reverse Monte Carlo and molecular-dynamics simulations. The new data-driven hybrid approach presented here is capable of producing atomistic models with structural and electronic properties which are on a par with those obtained from the modified Wooten-Winer-Weaire (WWW) models of amorphous silicon. Structural, electronic and thermodynamic properties of the hybrid models are compared with the best dynamical models obtained from using machine-intelligencebased algorithms and efficient classical molecular-dynamics simulations, reported in the recent literature. We have shown that, together with the WWW models, our hybrid models represent one of the best structural models so far produced by total-energy-based Monte Carlo methods in conjunction with experimental diffraction data and a few structural constraints. *

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Fifty years of amorphous silicon models : the end of the story?

Lewis

2022

Journal of Non-Crystalline Solids

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Information-driven inverse approach to disordered solids: Applications to amorphous silicon

Cited by 10 publications

References 44 publications

On the Origin and Structure of the First Sharp Diffraction Peak of Amorphous Silicon

On the Origin and Structure of the First Sharp Diffraction Peak of Amorphous Silicon

Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach

Fifty years of amorphous silicon models : the end of the story?

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