DOI: 10.1063/1.1633754. The melting lines of model silicon calculated from coexisting solid

The melting lines of model silicon calculated from coexisting solid–liquid phases

10.1063/1.1633754

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The molecular-dynamics simulation approach [Morris and Song, J. Chem. Phys. 116, 9352 (2002)] is employed to calculate the melting lines for two model systems of silicon: the Stillinger–Weber (SW) model and the Tersoff-89 model. To address the anisotropic stress problem indicated in the previous paper, a slightly improved simulation procedure is used to prepare the coexisting solid and liquid phases at the thermodynamic equilibrium. For the SW silicon, the calculated melting temperature Tm at zero pressure agrees with that based on the free-energy calculation [Broughton and Li, Phys. Rev. B 35, 9120 (1987)]. The dependence of Tm at zero pressure on the selected solid surface orientation is also examined. The relative difference between Tm calculated based on the sharp Si (111)/liquid interface and the faceted Si (100)/liquid interface is less than 1%. Both models predict that the melting line exhibits a negative slope, which is consistent with the fact that the molar volume of the solid is larger than that of liquid upon melting.

Bibliography

Yoo, S., Zeng, X. C., & Morris, J. R. (2004). The melting lines of model silicon calculated from coexisting solidâliquid phases. The Journal of Chemical Physics, 120(3), 1654â1656.

Authors 3

S. Yoo (first)
X. C. Zeng (additional)
James R. Morris (additional)

References 13 Referenced 80

{'key': '2023062607051357500_r1'}
{'key': '2023062607051357500_r2', 'first-page': '3109', 'volume': '49', 'year': '1994', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1994)
10.1103/PhysRevLett.56.155 / Phys. Rev. Lett. (1986)
10.1103/PhysRevB.39.10075 / Phys. Rev. B (1989)
10.1063/1.1474581 / J. Chem. Phys. (2002)
10.1103/PhysRevB.31.5262 / Phys. Rev. B (1985)
10.1103/PhysRevB.39.5566 / Phys. Rev. B (1989)
10.1103/PhysRevB.38.9902 / Phys. Rev. B (1988)
10.1103/PhysRevB.35.9120 / Phys. Rev. B (1987)
10.1103/PhysRevB.47.7686 / Phys. Rev. B (1993)
{'key': '2023062607051357500_r10'}
{'key': '2023062607051357500_r11'}
{'key': '2023062607051357500_r12'}

Dates

Type	When
Created	21 years, 7 months ago (Jan. 9, 2004, 6:10 p.m.)
Deposited	2 years, 1 month ago (June 26, 2023, 3:29 a.m.)
Indexed	2 months ago (June 16, 2025, 1:11 p.m.)
Issued	21 years, 7 months ago (Jan. 13, 2004)
Published	21 years, 7 months ago (Jan. 13, 2004)
Published Online	21 years, 7 months ago (Jan. 13, 2004)
Published Print	21 years, 7 months ago (Jan. 15, 2004)

Funders 0

None

BibTeX

@article{Yoo_2004, title={The melting lines of model silicon calculated from coexisting solid–liquid phases}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1633754}, DOI={10.1063/1.1633754}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yoo, S. and Zeng, X. C. and Morris, James R.}, year={2004}, month=jan, pages={1654–1656} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        16
      ]
    ],
    "date-time": "2025-06-16T17:11:03Z",
    "timestamp": 1750093863257
  },
  "reference-count": 13,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2004,
        1,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The molecular-dynamics simulation approach [Morris and Song, J. Chem. Phys. 116, 9352 (2002)] is employed to calculate the melting lines for two model systems of silicon: the Stillinger\u2013Weber (SW) model and the Tersoff-89 model. To address the anisotropic stress problem indicated in the previous paper, a slightly improved simulation procedure is used to prepare the coexisting solid and liquid phases at the thermodynamic equilibrium. For the SW silicon, the calculated melting temperature Tm at zero pressure agrees with that based on the free-energy calculation [Broughton and Li, Phys. Rev. B 35, 9120 (1987)]. The dependence of Tm at zero pressure on the selected solid surface orientation is also examined. The relative difference between Tm calculated based on the sharp Si (111)/liquid interface and the faceted Si (100)/liquid interface is less than 1%. Both models predict that the melting line exhibits a negative slope, which is consistent with the fact that the molar volume of the solid is larger than that of liquid upon melting.</jats:p>",
  "DOI": "10.1063/1.1633754",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        1,
        9
      ]
    ],
    "date-time": "2004-01-09T23:10:48Z",
    "timestamp": 1073689848000
  },
  "page": "1654-1656",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 80,
  "title": "The melting lines of model silicon calculated from coexisting solid\u2013liquid phases",
  "prefix": "10.1063",
  "volume": "120",
  "author": [
    {
      "given": "S.",
      "family": "Yoo",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Nebraska\u2014Lincoln, Lincoln, Nebraska\u200968588"
        }
      ]
    },
    {
      "given": "X. C.",
      "family": "Zeng",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Nebraska\u2014Lincoln, Lincoln, Nebraska\u200968588"
        }
      ]
    },
    {
      "given": "James R.",
      "family": "Morris",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Metal and Ceramic Sciences Program, Ames Laboratory (USDOE), Iowa State University, Ames, Iowa\u200950011"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2004,
        1,
        13
      ]
    ]
  },
  "reference": [
    {
      "key": "2023062607051357500_r1"
    },
    {
      "key": "2023062607051357500_r2",
      "first-page": "3109",
      "volume": "49",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r3",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1103/PhysRevLett.56.155",
      "volume": "56",
      "year": "1986",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062607051357500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "10075",
      "DOI": "10.1103/PhysRevB.39.10075",
      "volume": "39",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "9352",
      "DOI": "10.1063/1.1474581",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062607051357500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "5262",
      "DOI": "10.1103/PhysRevB.31.5262",
      "volume": "31",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "5566",
      "DOI": "10.1103/PhysRevB.39.5566",
      "volume": "39",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "9902",
      "DOI": "10.1103/PhysRevB.38.9902",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "9120",
      "DOI": "10.1103/PhysRevB.35.9120",
      "volume": "35",
      "year": "1987",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "7686",
      "DOI": "10.1103/PhysRevB.47.7686",
      "volume": "47",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062607051357500_r10"
    },
    {
      "key": "2023062607051357500_r11"
    },
    {
      "key": "2023062607051357500_r12"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/120/3/1654/10857389/1654_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/120/3/1654/10857389/1654_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        6,
        26
      ]
    ],
    "date-time": "2023-06-26T07:29:25Z",
    "timestamp": 1687764565000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/120/3/1654/186889/The-melting-lines-of-model-silicon-calculated-from"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2004,
        1,
        13
      ]
    ]
  },
  "references-count": 13,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          2004,
          1,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1633754",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2004,
        1,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2004,
        1,
        13
      ]
    ]
  }
}