Modeling the Phase-Change Memory Material, Ge2 Sb2 Te5 , with a Machine-Learned Interatomic Potential

The Journal of Physical Chemistry. B
Felix C MocanuStephen R Elliott

Abstract

The phase-change material, Ge2Sb2Te5, is the canonical material ingredient for next-generation storage-class memory devices used in novel computing architectures, but fundamental questions remain regarding its atomic structure and physicochemical properties. Here, we introduce a machine-learning (ML)-based interatomic potential that enables large-scale atomistic simulations of liquid, amorphous, and crystalline Ge2Sb2Te5 with an unprecedented combination of speed and density functional theory (DFT) level of accuracy. Two applications exemplify the usefulness of such an ML-driven approach: we generate a 7200-atom structural model, hitherto inaccessible with DFT simulations, that affords new insight into the medium-range structural order and we create an ensemble of uncorrelated, smaller structures, for studies of their chemical bonding with statistical significance. Our work opens the way for new atomistic insights into the fascinating and chemically complex class of phase-change materials that are used in real nonvolatile memory devices.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Sep 1, 1991·Physical Review. B, Condensed Matter·D S Franzblau
Apr 3, 1989·Physical Review Letters·P VashishtaI Ebbsjö
Feb 24, 2001·Nature·J R Errington, P G Debenedetti
Dec 19, 2006·Nature Materials·Matthias WuttigRichard Dronskowski
May 16, 2007·Physical Review Letters·Jörg Behler, Michele Parrinello
Nov 2, 2007·Nature Materials·Matthias Wuttig, Noboru Yamada
May 21, 2010·Physical Review Letters·Albert P BartókGábor Csányi
Nov 19, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Akola, R O Jones
Aug 22, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P JóváriA Webb
Dec 14, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J KalikkaT Usuki
Jul 22, 2014·Angewandte Chemie·Volker L DeringerRichard Dronskowski
Oct 31, 2014·The Journal of Physical Chemistry. B·Gabriele C SossoMarco Bernasconi
Jun 25, 2015·Nature Communications·Jean Yves RatyMatthias Wuttig
Dec 19, 2013·The Journal of Physical Chemistry Letters·Gabriele C SossoMarco Bernasconi
Apr 19, 2017·Advanced Materials·Tae Hoon Lee, Stephen R Elliott
Dec 16, 2017·Science Advances·Albert P BartókMichele Ceriotti
May 15, 2018·The Journal of Physical Chemistry Letters·Volker L DeringerGábor Csányi
May 15, 2018·Physical Review Letters·Volker L DeringerGábor Csányi
May 15, 2018·Physical Review Letters·Miguel A CaroGábor Csányi
May 24, 2018·Chemical Communications : Chem Comm·Volker L DeringerClare P Grey
Jul 2, 2018·The Journal of Chemical Physics·So FujikakeGábor Csányi

❮ Previous
Next ❯

Citations

Sep 6, 2019·Advanced Materials·Volker L DeringerGábor Csányi
Jul 13, 2019·Nature Communications·Konstantinos KonstantinouStephen R Elliott
Sep 22, 2020·Faraday Discussions·Daniel J ColeGábor Csányi
Aug 24, 2020·The Journal of Chemical Physics·Ling Miao, Lin-Wang Wang
Jun 15, 2019·Science·Feng RaoEvan Ma
Feb 10, 2020·The Journal of Chemical Physics·Tim MuellerChuhong Wang
Oct 8, 2020·Physical Chemistry Chemical Physics : PCCP·Gaëlle DelaizirAssil Bouzid
Mar 24, 2021·The Journal of Chemical Physics·Félix MusilMichele Ceriotti
May 29, 2021·Nature Materials·Pascal FriederichAlán Aspuru-Guzik
Jun 12, 2021·Physical Review Letters·Aravind KrishnamoorthyPriya Vashishta
Jun 25, 2021·The Journal of Physical Chemistry Letters·Pankaj RajakPriya Vashishta
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Jan 4, 2019·Journal of Chemical Theory and Computation·Félix MusilMichele Ceriotti
Feb 23, 2019·Journal of Chemical Theory and Computation·Max VeitGábor Csányi
Jan 10, 2020·The Journal of Physical Chemistry. a·Yunxing ZuoShyue Ping Ong
Sep 11, 2020·The Journal of Physical Chemistry. B·Young-Jae Choi, Seung-Hoon Jhi
Sep 4, 2021·Chemical Science·Tom A YoungFernanda Duarte

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Proceedings of the National Academy of Sciences of the United States of America
Konstantinos KonstantinouStephen R Elliott
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Volker L DeringerDavide M Proserpio
© 2022 Meta ULC. All rights reserved