Ab Initio Simulation of Amorphous Materials

Thapa, Rajendra; Drabold, D. A.

doi:10.1002/9781118939079.ch2

Cited by 3 publications

(4 citation statements)

References 79 publications

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“…Thapa & Drabold [ 21 ] identify four potential problems with DFT simulations of glasses, including the cooling rate. The other three are their small size, the effects of PBCs, and whether it is appropriate to use only the

point of the Brillouin zone for computations.…”

Section: Methodologies and Computing Observable Quantitiesmentioning

confidence: 99%

Review: understanding the properties of amorphous materials with high-performance computing methods

Christie

2023

Phil. Trans. R. Soc. A.

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Amorphous materials have no long-range order in their atomic structure. This makes much of the formalism for the study of crystalline materials irrelevant, and so elucidating their structure and properties is challenging. The use of computational methods is a powerful complement to experimental studies, and in this paper we review the use of high-performance computing methods in the simulation of amorphous materials. Five case studies are presented to showcase the wide range of materials and computational methods available to practitioners in this field. This article is part of a discussion meeting issue ‘Supercomputing simulations of advanced materials’.

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point of the Brillouin zone for computations.…”

Section: Methodologies and Computing Observable Quantitiesmentioning

confidence: 99%

Review: understanding the properties of amorphous materials with high-performance computing methods

Christie

2023

Phil. Trans. R. Soc. A.

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“…However, determining the unique atomic structure of organic materials like coal and plastics only through experiments is challenging and requires complex analysis for interpretation. 18 To overcome this limitation, validated computer models based on experimental data have emerged as a reliable approach to obtaining atomistic information and understanding the physical properties of materials at different scales, ranging from the intramolecular to supramolecular levels. While the structures and properties of many plastics with a crystalline nature are well-known, 19,20 accurately predicting the structures of amorphous carbon-based materials, ranging from ordered structures like amorphous graphene, 21,22 fullerenes, 23 and nanotubes, 24 to complex coal structures, has been a topic of significant research interest.…”

Section: Introductionmentioning

confidence: 99%

“…Over the years, experimental studies on materials have provided valuable insights into the chemical, thermal, and mechanical properties of materials as well as their local atomic ordering. However, determining the unique atomic structure of organic materials like coal and plastics only through experiments is challenging and requires complex analysis for interpretation . To overcome this limitation, validated computer models based on experimental data have emerged as a reliable approach to obtaining atomistic information and understanding the physical properties of materials at different scales, ranging from the intramolecular to supramolecular levels.…”

Section: Introductionmentioning

confidence: 99%

3D Printing of Sustainable Coal Polymer Composites: Study of Processing, Mechanical Performance, and Atomistic Matrix–Filler Interaction

Veley,

Ugwumadu,

Trembly

et al. 2023

ACS Appl. Polym. Mater.

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Bituminous coal was utilized as a particulate filler in polymer-based composites to fabricate standard 1.75 mm coal-plastic composite filaments for material extrusion 3D printing. The composites were formulated by incorporating Pittsburgh No. 8 coal into polylactic acid, polyethylene terephthalate glycol, high-density polyethylene, and polyamide-12 resins with loadings ranging from 20 to 70 wt %. Coal-plastic composite filaments were extruded and printed by using the same processing parameters as the respective neat plastics. The introduction of coal ameliorated the warping problem of 3D printed high-density polyethylene, allowing for additive manufacturing of an inexpensive and widely available thermoplastic. The mechanical properties of the 3D printed composites were characterized and compared to those of composites fabricated using traditional compression molding. Microscopy of as-fractured samples revealed that particle pull-out and particle fracture were the predominant modes of composite failure. Tensile and flexural moduli as well as hardness had direct proportionality with increasing coal content, while flexural strength, tensile strength, and impact resistance decreased for most composite formulations. Interestingly, polyamide-based composites demonstrated greater maximum tensile and flexural strengths than unfilled plastic. Investigation of composite interfacial chemistry via molecular dynamics simulations and Fourier-transform spectroscopy revealed beneficial hydrogen bonding interactions between coal and polyamide-12, while no chemical reactions were evident for the other polymers investigated.

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“…Diamond-like films have been extensively investigated experimentally, using photoelectron spectroscopy ( 10 , 11 ) and infrared (IR) ( 12 , 13 ), Raman ( 11 , 13 , 14 ), and near-edge X-ray absorption fine-structure (NEXAFS) ( 13 ) spectroscopies, and, in most cases, the interpretation of experiments relies on the availability of atomistic structural models accounting for the complexity of disorder ( 15 ). Since the development of first-principles molecular dynamics (FPMD) ( 16 ), much progress has been reported in deriving structural models of amorphous carbon and DLCs from computer simulations based on first principles ( 17 – 22 ), as well as using empirical potentials ( 23 – 29 ), with a focus on structural and vibrational properties and, to a lesser extent, electronic properties ( 15 ). However, none of these studies has so far accounted for the quantum motion of the nuclei.…”

mentioning

confidence: 99%

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

Kundu

Song

Galli

2022

Proc. Natl. Acad. Sci. U.S.A.

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We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that quantum vibronic coupling is critical in determining the electronic properties of the system, in particular its electronic and mobility gaps, while it has a moderate influence on the structural properties. We find that despite localized electronic states near the Fermi level, the quantum nature of the nuclear motion leads to a renormalization of the electronic gap surprisingly similar to that found in crystalline diamond. We also discuss the notable influence of nuclear quantum effects on band-like and variable-hopping mechanisms contributing to electrical conduction. Our calculations indicate that methods often used to evaluate electron–phonon coupling in ordered solids are inaccurate to study the electronic and transport properties of amorphous semiconductors composed of light atoms.

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Ab Initio Simulation of Amorphous Materials

Cited by 3 publications

References 79 publications

Review: understanding the properties of amorphous materials with high-performance computing methods

Review: understanding the properties of amorphous materials with high-performance computing methods

3D Printing of Sustainable Coal Polymer Composites: Study of Processing, Mechanical Performance, and Atomistic Matrix–Filler Interaction

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

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