DOI: 10.1063/1.453836. Molecular dynamics study of binary soft-sphere mixtures: Jump motions of atoms in the glassy state

Molecular dynamics study of binary soft-sphere mixtures: Jump motions of atoms in the glassy state

10.1063/1.453836

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Three very long runs of constant temperature molecular dynamics (MD) simulations, extending over typically 2×105 time steps, have been carried out for a state just above the glass transition of equimolar soft-sphere mixtures, with 500 atoms interacting through vαβ(r) =ε(σαβ /r)12, where σαβ =(σα +σβ )/2, and α,β (species indices)=1, 2. The ratio of diameters σ2/σ1 was chosen to be 1.2. Jump-type atomic motions are clearly found to occur in the glassy states. A coordinated (strongly correlated) jump motion was observed, where a cluster of several atoms dynamically linked at nearest-neighbor distances jump at successive close times. These simulations demonstrate that the characteristic time scale of structural relaxation becomes very long near the glass transition, and calculated mean square displacements exhibit complicated behaviors. Thermodynamic quantities, however, such as the mean pressure, energy, and pair distribution functions, appear to behave normaly, with no significant observable relaxations for increasing time, so that their averages are well defined.

Bibliography

Miyagawa, H., Hiwatari, Y., Bernu, B., & Hansen, J. P. (1988). Molecular dynamics study of binary soft-sphere mixtures: Jump motions of atoms in the glassy state. The Journal of Chemical Physics, 88(6), 3879â3886.

Authors 4

H. Miyagawa (first)
Y. Hiwatari (additional)
B. Bernu (additional)
J. P. Hansen (additional)

References 37 Referenced 193

{'key': '2024021005505195500_r1', 'volume': '279', 'year': '1976', 'journal-title': 'Ann. N. Y. Acad. Sci.'} / Ann. N. Y. Acad. Sci. (1976)
{'key': '2024021005505195500_r1a', 'volume': '371', 'year': '1981', 'journal-title': 'Ann. N. Y. Acad. Sci.'} / Ann. N. Y. Acad. Sci. (1981)
10.1016/S0081-1947(08)60337-9 / Solid State Phys. (1975)
10.1080/00107518008210940 / Contemp. Phys. (1980)
10.1146/annurev.pc.31.100180.002423 / Annu. Rev. Phys. Chem. (1980)
10.1002/9780470142684.ch5 / Adv Chem. Phys. (1981)
{'key': '2024021005505195500_r3'}
10.1103/PhysRevA.29.2765 / Phys. Rev. A (1984)
10.1103/PhysRevA.31.939 / Phys. Rev. A (1985)
10.1088/0022-3719/17/33/005 / J. Phys. C (1984)
10.1007/BF01304439 / Z. Phys. B (1985)
10.1007/BF01303763 / Z. Phys. B (1987)
10.1103/PhysRevA.33.3433 / Phys. Rev. A (1986)
10.1103/PhysRevLett.54.118 / Phys. Rev. Lett. (1985)
10.1103/PhysRevA.32.3139 / Phys. Rev. A (1985)
10.1103/PhysRevA.34.2265 / Phys. Rev. A (1986)
10.1103/PhysRevA.32.3135 / Phys. Rev. A (1985)
10.1088/0022-3719/18/14/004 / J. Phys. C (1985)
{'key': '2024021005505195500_r10a', 'first-page': '46', 'volume': '8', 'year': '1985', 'journal-title': 'J. Phys. (Paris),'} / J. Phys. (Paris), (1985)
{'key': '2024021005505195500_r10b'}
10.1103/PhysRevA.36.4891 / Phys. Rev. A (1987)
{'key': '2024021005505195500_r11'}
10.1143/JPSJ.56.2788 / J. Phys. Soc. Jpn. (1987)
10.1103/PhysRevLett.54.1509 / Phys. Rev. Lett. (1985)
10.1063/1.452122 / J. Chem. Phys. (1987)
10.1088/0022-3719/20/19/005 / J. Phys. C (1987)
10.1143/PTP.47.741 / Prog. Theor. Phys. (1972)
10.1143/PTP.52.1105 / Prog. Theor. Phys. (1974)
10.1063/1.447334 / J. Chem. Phys. (1984)
10.1103/PhysRevA.2.221 / Phys. Rev. A (1970)
10.1063/1.1672728 / J. Chem. Phys. (1970)
10.1143/JPSJ.47.733 / J. Phys. Soc. Jpn. (1979)
10.1063/1.439217 / J. Chem. Phys. (1980)
10.1103/PhysRevLett.48.1818 / Phys. Rev. Lett. (1982)
10.1016/0378-4371(83)90180-2 / Physica A (1983)
10.1103/PhysRevB.2.3004 / Phys. Rev. B (1970)
{'key': '2024021005505195500_r25'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:25 a.m.)
Indexed	4 months, 1 week ago (April 12, 2025, 8:10 p.m.)
Issued	37 years, 5 months ago (March 15, 1988)
Published	37 years, 5 months ago (March 15, 1988)
Published Print	37 years, 5 months ago (March 15, 1988)

Funders 0

None

BibTeX

@article{Miyagawa_1988, title={Molecular dynamics study of binary soft-sphere mixtures: Jump motions of atoms in the glassy state}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453836}, DOI={10.1063/1.453836}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Miyagawa, H. and Hiwatari, Y. and Bernu, B. and Hansen, J. P.}, year={1988}, month=mar, pages={3879–3886} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        4,
        13
      ]
    ],
    "date-time": "2025-04-13T00:10:04Z",
    "timestamp": 1744503004238
  },
  "reference-count": 37,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1988,
        3,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Three very long runs of constant temperature molecular dynamics (MD) simulations, extending over typically 2\u00d7105 time steps, have been carried out for a state just above the glass transition of equimolar soft-sphere mixtures, with 500 atoms interacting through v\u03b1\u03b2(r) =\u03b5(\u03c3\u03b1\u03b2 /r)12, where \u03c3\u03b1\u03b2 =(\u03c3\u03b1 +\u03c3\u03b2 )/2, and \u03b1,\u03b2 (species indices)=1, 2. The ratio of diameters \u03c32/\u03c31 was chosen to be 1.2. Jump-type atomic motions are clearly found to occur in the glassy states. A coordinated (strongly correlated) jump motion was observed, where a cluster of several atoms dynamically linked at nearest-neighbor distances jump at successive close times. These simulations demonstrate that the characteristic time scale of structural relaxation becomes very long near the glass transition, and calculated mean square displacements exhibit complicated behaviors. Thermodynamic quantities, however, such as the mean pressure, energy, and pair distribution functions, appear to behave normaly, with no significant observable relaxations for increasing time, so that their averages are well defined.</jats:p>",
  "DOI": "10.1063/1.453836",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:20:05Z",
    "timestamp": 1027689605000
  },
  "page": "3879-3886",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 193,
  "title": "Molecular dynamics study of binary soft-sphere mixtures: Jump motions of atoms in the glassy state",
  "prefix": "10.1063",
  "volume": "88",
  "author": [
    {
      "given": "H.",
      "family": "Miyagawa",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Physics, Faculty of Science, Kanazawa University, Kanazawa, Ishikawa 920, Japan"
        }
      ]
    },
    {
      "given": "Y.",
      "family": "Hiwatari",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Physics, Faculty of Science, Kanazawa University, Kanazawa, Ishikawa 920, Japan"
        }
      ]
    },
    {
      "given": "B.",
      "family": "Bernu",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique Th\u00e9orique des Liquides, Universit\u00e9 Pierre et Marie Curie, 75252 Paris Cedex 05, France"
        }
      ]
    },
    {
      "given": "J. P.",
      "family": "Hansen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique Th\u00e9orique des Liquides, Universit\u00e9 Pierre et Marie Curie, 75252 Paris Cedex 05, France"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021005505195500_r1",
      "volume": "279",
      "year": "1976",
      "journal-title": "Ann. N. Y. Acad. Sci."
    },
    {
      "key": "2024021005505195500_r1a",
      "volume": "371",
      "year": "1981",
      "journal-title": "Ann. N. Y. Acad. Sci."
    },
    {
      "key": "2024021005505195500_r1b",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1016/S0081-1947(08)60337-9",
      "volume": "30",
      "year": "1975",
      "journal-title": "Solid State Phys."
    },
    {
      "key": "2024021005505195500_r1c",
      "doi-asserted-by": "crossref",
      "first-page": "43",
      "DOI": "10.1080/00107518008210940",
      "volume": "21",
      "year": "1980",
      "journal-title": "Contemp. Phys."
    },
    {
      "key": "2024021005505195500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "491",
      "DOI": "10.1146/annurev.pc.31.100180.002423",
      "volume": "31",
      "year": "1980",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021005505195500_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "397",
      "DOI": "10.1002/9780470142684.ch5",
      "volume": "48",
      "year": "1981",
      "journal-title": "Adv Chem. Phys."
    },
    {
      "key": "2024021005505195500_r3"
    },
    {
      "key": "2024021005505195500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "2765",
      "DOI": "10.1103/PhysRevA.29.2765",
      "volume": "29",
      "year": "1984",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "939",
      "DOI": "10.1103/PhysRevA.31.939",
      "volume": "31",
      "year": "1985",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "5915",
      "DOI": "10.1088/0022-3719/17/33/005",
      "volume": "17",
      "year": "1984",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "2024021005505195500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "195",
      "DOI": "10.1007/BF01304439",
      "volume": "60",
      "year": "1985",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021005505195500_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "415",
      "DOI": "10.1007/BF01303763",
      "volume": "65",
      "year": "1987",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024021005505195500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "3433",
      "DOI": "10.1103/PhysRevA.33.3433",
      "volume": "33",
      "year": "1986",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "118",
      "DOI": "10.1103/PhysRevLett.54.118",
      "volume": "54",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021005505195500_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "3139",
      "DOI": "10.1103/PhysRevA.32.3139",
      "volume": "32",
      "year": "1985",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r9b",
      "doi-asserted-by": "crossref",
      "first-page": "2265",
      "DOI": "10.1103/PhysRevA.34.2265",
      "volume": "34",
      "year": "1986",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r9c",
      "doi-asserted-by": "crossref",
      "first-page": "3135",
      "DOI": "10.1103/PhysRevA.32.3135",
      "volume": "32",
      "year": "1985",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r10",
      "doi-asserted-by": "crossref",
      "first-page": "L371",
      "DOI": "10.1088/0022-3719/18/14/004",
      "volume": "18",
      "year": "1985",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "2024021005505195500_r10a",
      "first-page": "46",
      "volume": "8",
      "year": "1985",
      "journal-title": "J. Phys. (Paris),"
    },
    {
      "key": "2024021005505195500_r10b"
    },
    {
      "key": "2024021005505195500_r10c",
      "doi-asserted-by": "crossref",
      "first-page": "4891",
      "DOI": "10.1103/PhysRevA.36.4891",
      "volume": "36",
      "year": "1987",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r11"
    },
    {
      "key": "2024021005505195500_r12",
      "doi-asserted-by": "crossref",
      "first-page": "2788",
      "DOI": "10.1143/JPSJ.56.2788",
      "volume": "56",
      "year": "1987",
      "journal-title": "J. Phys. Soc. Jpn."
    },
    {
      "key": "2024021005505195500_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1509",
      "DOI": "10.1103/PhysRevLett.54.1509",
      "volume": "54",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021005505195500_r14",
      "doi-asserted-by": "crossref",
      "first-page": "2236",
      "DOI": "10.1063/1.452122",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021005505195500_r15",
      "doi-asserted-by": "crossref",
      "first-page": "L399",
      "DOI": "10.1088/0022-3719/20/19/005",
      "volume": "20",
      "year": "1987",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "2024021005505195500_r16",
      "doi-asserted-by": "crossref",
      "first-page": "741",
      "DOI": "10.1143/PTP.47.741",
      "volume": "47",
      "year": "1972",
      "journal-title": "Prog. Theor. Phys."
    },
    {
      "key": "2024021005505195500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1105",
      "DOI": "10.1143/PTP.52.1105",
      "volume": "52",
      "year": "1974",
      "journal-title": "Prog. Theor. Phys."
    },
    {
      "key": "2024021005505195500_r18",
      "doi-asserted-by": "crossref",
      "first-page": "511",
      "DOI": "10.1063/1.447334",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021005505195500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1103/PhysRevA.2.221",
      "volume": "2",
      "year": "1970",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021005505195500_r20",
      "doi-asserted-by": "crossref",
      "first-page": "4931",
      "DOI": "10.1063/1.1672728",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021005505195500_r21",
      "doi-asserted-by": "crossref",
      "first-page": "733",
      "DOI": "10.1143/JPSJ.47.733",
      "volume": "47",
      "year": "1979",
      "journal-title": "J. Phys. Soc. Jpn."
    },
    {
      "key": "2024021005505195500_r22",
      "doi-asserted-by": "crossref",
      "first-page": "976",
      "DOI": "10.1063/1.439217",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021005505195500_r23",
      "doi-asserted-by": "crossref",
      "first-page": "1818",
      "DOI": "10.1103/PhysRevLett.48.1818",
      "volume": "48",
      "year": "1982",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021005505195500_r23a",
      "doi-asserted-by": "crossref",
      "first-page": "111",
      "DOI": "10.1016/0378-4371(83)90180-2",
      "volume": "118",
      "year": "1983",
      "journal-title": "Physica A"
    },
    {
      "key": "2024021005505195500_r24",
      "doi-asserted-by": "crossref",
      "first-page": "3004",
      "DOI": "10.1103/PhysRevB.2.3004",
      "volume": "2",
      "year": "1970",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021005505195500_r25"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/88/6/3879/18968988/3879_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/88/6/3879/18968988/3879_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T07:25:21Z",
    "timestamp": 1707549921000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/88/6/3879/94681/Molecular-dynamics-study-of-binary-soft-sphere"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1988,
        3,
        15
      ]
    ]
  },
  "references-count": 37,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1988,
          3,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.453836",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1988,
        3,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1988,
        3,
        15
      ]
    ]
  }
}