Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials

Jonathan Skelton; Desmond Loke; Taehoon Lee; Stephen Elliott

doi:10.1021/acsami.5b01825

Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials

Jonathan Skelton, Desmond Loke, Taehoon Lee, Stephen Elliott

Department of Chemistry

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30 Citations (SciVal)

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Abstract

We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way towards a first-principles understanding of phase-change physics beyond binary switching.

Original language	English
Pages (from-to)	14223–14230
Number of pages	8
Journal	ACS Applied Materials and Interfaces
Volume	7
Issue number	26
Early online date	23 Jun 2015
DOIs	https://doi.org/10.1021/acsami.5b01825
Publication status	Published - 8 Jul 2015

Keywords

brain-inspired/neuromorphic computing
phase-change materials
computational modelling
ab initio molecular-dynamics simulation
electronic synapse

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10.1021/acsami.5b01825

Manuscript_Accepted
This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials and Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see: http://dx.doi.org/10.1021/acsami.5b01825.
Accepted author manuscript, 3.78 MBLicence: CC BY-NC

Cite this

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title = "Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials",

abstract = "We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way towards a first-principles understanding of phase-change physics beyond binary switching.",

keywords = "brain-inspired/neuromorphic computing, phase-change materials, computational modelling, ab initio molecular-dynamics simulation, electronic synapse",

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T1 - Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials

AU - Skelton, Jonathan

AU - Loke, Desmond

AU - Lee, Taehoon

AU - Elliott, Stephen

PY - 2015/7/8

Y1 - 2015/7/8

N2 - We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way towards a first-principles understanding of phase-change physics beyond binary switching.

AB - We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way towards a first-principles understanding of phase-change physics beyond binary switching.

KW - brain-inspired/neuromorphic computing

KW - phase-change materials

KW - computational modelling

KW - ab initio molecular-dynamics simulation

KW - electronic synapse

UR - http://dx.doi.org/10.1021/acsami.5b01825

U2 - 10.1021/acsami.5b01825

DO - 10.1021/acsami.5b01825

M3 - Article

SN - 1944-8244

VL - 7

SP - 14223

EP - 14230

JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

IS - 26

ER -

Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials

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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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Ab initio molecular-dynamics simulation of neuromorphic computing in phase-change memory materials

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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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Data for Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials

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High Performance Computing (HPC) Facility

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