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Structural transitions in dense disordered silicon from quantum-accurate ultra-large-scale simulations
Volker L. Deringer, Noam Bernstein, Gábor Csányi +3
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to an…
Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: A first-principles study
Parthapratim Biswas, Durga Paudel, Raymond Atta-Fynn +1
The paper presents an study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large -Si models, obtained from c…
Chemical bonding in chalcogenides: the concept of multi-centre hyperbonding
T. H. Lee, S. R. Elliott
The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding,…
A first-principles study on the lattice thermal conductivity of irradiated glassy states of the GeSbTe phase-change memory material
Felix C. Mocanu, Konstantinos Konstantinou, Stephen R. Elliott
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon m…
Quantifying Chemical Structure and Atomic Energies in Amorphous Silicon Networks
Noam Bernstein, Bishal Bhattarai, Gábor Csányi +3
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show ho…
Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics
Volker L. Deringer, Noam Bernstein, Albert P. Bartók +6
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structur…
Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures
So Fujikake, Volker L. Deringer, Tae Hoon Lee +3
We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GA…
n-Type Chalcogenides by Ion Implantation
Mark A. Hughes, Yanina Fedorenko, Behrad Gholipour +8
Carrier-type reversal to enable the formation of semiconductor p-n junctions is a prerequisite for many electronic applications. Chalcogenide glasses are p-type semiconductors and…
Vibrational behaviour of a realistic amorphous-silicon model
J. K. Christie, S. N. Taraskin, S. R. Elliott
The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitt…
Modelling the atomic structure of very high-density amorphous ice
J. K. Christie, M. Guthrie, C. A. Tulk +4
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen…
A new type of charged defect in amorphous chalcogenides
S. I. Simdyankin, T. A. Niehaus, G. Natarajan +2
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously p…
Structural characteristics of positionally-disordered lattices: relation to the first sharp diffraction peak in glasses
J. K. Christie, S. N. Taraskin, S. R. Elliott
Positional disorder has been introduced into the atomic structure of certain crystalline lattices, and the orientationally-averaged structure factor S(k) and pair-correlation funct…