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

The Ge 2 Sb 2 Te 5 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...

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Published innpj computational materials Vol. 7; no. 1; pp. 1 - 8
Main Authors Sun, Liang, Zhou, Yu-Xing, Wang, Xu-Dong, Chen, Yu-Han, Deringer, Volker L., Mazzarello, Riccardo, Zhang, Wei
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 08.02.2021
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Abstract The Ge 2 Sb 2 Te 5 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 Ge 2 Sb 1 Te 2 (‘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 Ge 2 Sb 1 Te 2 and elemental Ge, allowing for a direct comparison with the established Ge 2 Sb 2 Te 5 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.
AbstractList Abstract The Ge 2 Sb 2 Te 5 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 Ge 2 Sb 1 Te 2 (‘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 Ge 2 Sb 1 Te 2 and elemental Ge, allowing for a direct comparison with the established Ge 2 Sb 2 Te 5 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.
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.
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.
The Ge 2 Sb 2 Te 5 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 Ge 2 Sb 1 Te 2 (‘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 Ge 2 Sb 1 Te 2 and elemental Ge, allowing for a direct comparison with the established Ge 2 Sb 2 Te 5 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.
ArticleNumber 29
Author Zhou, Yu-Xing
Zhang, Wei
Sun, Liang
Mazzarello, Riccardo
Deringer, Volker L.
Wang, Xu-Dong
Chen, Yu-Han
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  organization: Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford
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  surname: Zhang
  fullname: Zhang, Wei
  email: wzhang0@mail.xjtu.edu.cn
  organization: Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi’an Jiaotong University
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Snippet The Ge 2 Sb 2 Te 5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room...
Abstract The Ge 2 Sb 2 Te 5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room...
The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature....
Abstract The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room...
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SubjectTerms 639/301/1005/1008
639/301/1034/1035
Antimony
Atomic structure
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Electronic structure
First principles
Germanium
Knowledge acquisition
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Molecular dynamics
Room temperature
Tellurium
Theoretical
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Title Ab initio molecular dynamics and materials design for embedded phase-change memory
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