Atomic ordering recognized by convergence characteristics of the radial distribution function

Yong Yang; Masae Takahashi; Yoshiyuki Kawazoe

doi:10.1016/j.ssc.2008.04.004

Atomic ordering recognized by convergence characteristics of the radial distribution function

Yong Yang, Masae Takahashi, Yoshiyuki Kawazoe

Tohoku University

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic ordering therein. This correlation is demonstrated by comparing the structural properties of SiO₂ crystal, with the RDF of Al doped SiO₂ structure and amorphous SiO₂.

Original language	English
Pages (from-to)	468-471
Number of pages	4
Journal	Solid State Communications
Volume	146
Issue number	11-12
DOIs	https://doi.org/10.1016/j.ssc.2008.04.004
Publication status	Published - 2008 Jun

Keywords

C. Non-crystalline structure
D. Atomic ordering
D. Radial distribution function
D. Simulation

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10.1016/j.ssc.2008.04.004

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title = "Atomic ordering recognized by convergence characteristics of the radial distribution function",

abstract = "Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic ordering therein. This correlation is demonstrated by comparing the structural properties of SiO2 crystal, with the RDF of Al doped SiO2 structure and amorphous SiO2.",

keywords = "C. Non-crystalline structure, D. Atomic ordering, D. Radial distribution function, D. Simulation",

author = "Yong Yang and Masae Takahashi and Yoshiyuki Kawazoe",

note = "Funding Information: We are grateful to the staff of the Center for Computational Materials Science at Institute of Materials Research of Tohoku University. One of us (Y. Y.) is supported by the Center for Special Field Research, Tohoku University. We also thank Mr. Hiroshi Abe (Sekisui Chemical Co., Ltd) and Dr. Jiawei Wang (Argonne National Laboratory) for their helpful discussions.",

year = "2008",

month = jun,

doi = "10.1016/j.ssc.2008.04.004",

language = "English",

volume = "146",

pages = "468--471",

journal = "Solid State Communications",

issn = "0038-1098",

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TY - JOUR

T1 - Atomic ordering recognized by convergence characteristics of the radial distribution function

AU - Yang, Yong

AU - Takahashi, Masae

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: We are grateful to the staff of the Center for Computational Materials Science at Institute of Materials Research of Tohoku University. One of us (Y. Y.) is supported by the Center for Special Field Research, Tohoku University. We also thank Mr. Hiroshi Abe (Sekisui Chemical Co., Ltd) and Dr. Jiawei Wang (Argonne National Laboratory) for their helpful discussions.

PY - 2008/6

Y1 - 2008/6

N2 - Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic ordering therein. This correlation is demonstrated by comparing the structural properties of SiO2 crystal, with the RDF of Al doped SiO2 structure and amorphous SiO2.

AB - Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic ordering therein. This correlation is demonstrated by comparing the structural properties of SiO2 crystal, with the RDF of Al doped SiO2 structure and amorphous SiO2.

KW - C. Non-crystalline structure

KW - D. Atomic ordering

KW - D. Radial distribution function

KW - D. Simulation

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U2 - 10.1016/j.ssc.2008.04.004

DO - 10.1016/j.ssc.2008.04.004

M3 - Article

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SN - 0038-1098

VL - 146

SP - 468

EP - 471

JO - Solid State Communications

JF - Solid State Communications

IS - 11-12

ER -

Atomic ordering recognized by convergence characteristics of the radial distribution function

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Keywords

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