Ab initio molecular dynamics and materials design for embedded phase-change memory

Abstract The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require v...

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Autores principales:	Liang Sun, Yu-Xing Zhou, Xu-Dong Wang, Yu-Han Chen, Volker L. Deringer, Riccardo Mazzarello, Wei Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0c4bf7f112fe4a9e9266f799a978f41e
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spelling	oai:doaj.org-article:0c4bf7f112fe4a9e9266f799a978f41e2021-12-02T13:30:08ZAb initio molecular dynamics and materials design for embedded phase-change memory10.1038/s41524-021-00496-72057-3960https://doaj.org/article/0c4bf7f112fe4a9e9266f799a978f41e2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00496-7https://doaj.org/toc/2057-3960Abstract The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge2Sb1Te2 and elemental Ge, allowing for a direct comparison with the established Ge2Sb2Te5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability.Liang SunYu-Xing ZhouXu-Dong WangYu-Han ChenVolker L. DeringerRiccardo MazzarelloWei ZhangNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Liang Sun Yu-Xing Zhou Xu-Dong Wang Yu-Han Chen Volker L. Deringer Riccardo Mazzarello Wei Zhang Ab initio molecular dynamics and materials design for embedded phase-change memory
description	Abstract The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge2Sb1Te2 and elemental Ge, allowing for a direct comparison with the established Ge2Sb2Te5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability.
format	article
author	Liang Sun Yu-Xing Zhou Xu-Dong Wang Yu-Han Chen Volker L. Deringer Riccardo Mazzarello Wei Zhang
author_facet	Liang Sun Yu-Xing Zhou Xu-Dong Wang Yu-Han Chen Volker L. Deringer Riccardo Mazzarello Wei Zhang
author_sort	Liang Sun
title	Ab initio molecular dynamics and materials design for embedded phase-change memory
title_short	Ab initio molecular dynamics and materials design for embedded phase-change memory
title_full	Ab initio molecular dynamics and materials design for embedded phase-change memory
title_fullStr	Ab initio molecular dynamics and materials design for embedded phase-change memory
title_full_unstemmed	Ab initio molecular dynamics and materials design for embedded phase-change memory
title_sort	ab initio molecular dynamics and materials design for embedded phase-change memory
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0c4bf7f112fe4a9e9266f799a978f41e
work_keys_str_mv	AT liangsun abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT yuxingzhou abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT xudongwang abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT yuhanchen abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT volkerlderinger abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT riccardomazzarello abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory AT weizhang abinitiomoleculardynamicsandmaterialsdesignforembeddedphasechangememory
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Ab initio molecular dynamics and materials design for embedded phase-change memory

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