DOI: 10.1063/1.1316105. Landau free energy curves for melting of quantum solids

Landau free energy curves for melting of quantum solids

10.1063/1.1316105

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Path integral Monte Carlo simulations are used to study quantum Lennard-Jones solids and to examine the dependence of the melting temperature on the degree of quantum delocalization. To determine the solid–liquid coexistence conditions and metastability limits, an umbrella sampling strategy is adopted to generate Landau free energy curves. Simulation results for the melting point dependence on the particle mass are shown to be reasonable in comparison with experimental data on the melting curves of solid H2 and D2. Both the enthalpy and entropy of melting are shown to decrease with increasing strength of quantum effects. For solid molecular hydrogen and its isotopomers, zero-point energy effects are shown to be important even at melting temperatures.

Bibliography

Chakravarty, C., & Lynden-Bell, R. M. (2000). Landau free energy curves for melting of quantum solids. The Journal of Chemical Physics, 113(20), 9239â9247.

Authors 2

C. Chakravarty (first)
R. M. Lynden-Bell (additional)

References 40 Referenced 19

10.1063/1.1699114 / J. Chem. Phys. (1953)
{'key': '2024020602051178300_r2'}
10.1063/1.467526 / J. Chem. Phys. (1994)
10.1038/365425a0 / Nature (London) (1993)
10.1063/1.466781 / J. Chem. Phys. (1994)
{'key': '2024020602051178300_r6', 'first-page': '2831', 'volume': '40', 'year': '1989', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1989)
10.1103/PhysRevB.40.2841 / Phys. Rev. B (1989)
10.1126/science.267.5206.1935 / Science (1995)
{'key': '2024020602051178300_r9'}
{'key': '2024020602051178300_r10'}
10.1103/PhysRevLett.74.122 / Phys. Rev. Lett. (1995)
10.1063/1.462802 / J. Chem. Phys. (1992)
10.1063/1.473504 / J. Chem. Phys. (1997)
10.1080/00268979300102661 / Mol. Phys. (1993)
10.1080/00268979500102791 / Mol. Phys. (1995)
10.1103/PhysRevLett.83.3973 / Phys. Rev. Lett. (1999)
10.1063/1.467003 / J. Chem. Phys. (1994)
{'key': '2024020602051178300_r18'}
10.1103/RevModPhys.67.279 / Rev. Mod. Phys. (1995)
10.1080/014423597230190 / Int. Rev. Phys. Chem. (1997)
10.1103/PhysRevLett.75.1779 / Phys. Rev. Lett. (1995)
10.1103/PhysRevLett.75.1957 / Phys. Rev. Lett. (1995)
{'key': '2024020602051178300_r23', 'first-page': '6665', 'volume': '8', 'year': '1996', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter (1996)
10.1103/PhysRevLett.77.115 / Phys. Rev. Lett. (1996)
{'key': '2024020602051178300_r25', 'first-page': '895', 'volume': '55', 'year': '1995', 'journal-title': 'J. Phys. Chem. Solids'} / J. Phys. Chem. Solids (1995)
10.1103/PhysRevB.59.3590 / Phys. Rev. B (1999)
10.1080/00268979609482526 / Mol. Phys. (1996)
{'key': '2024020602051178300_r28', 'first-page': '207', 'volume': '39', 'year': '2000', 'journal-title': 'Ind. J. Chem. A'} / Ind. J. Chem. A (2000)
10.1103/PhysRevLett.72.1854 / Phys. Rev. Lett. (1994)
10.1103/PhysRevLett.84.2650 / Phys. Rev. Lett. (2000)
{'key': '2024020602051178300_r31', 'first-page': '135', 'volume': '38', 'year': '1988', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1988)
10.1002/9780470141274.ch2 / Adv. Chem. Phys. (1990)
10.1103/PhysRevLett.55.1 / Phys. Rev. Lett. (1985)
10.1063/1.476725 / J. Chem. Phys. (1998)
10.1103/PhysRevB.28.784 / Phys. Rev. B (1983)
10.1080/00268979500100601 / Mol. Phys. (1995)
10.1103/PhysRev.184.151 / Phys. Rev. (1969)
10.1080/00268979500100921 / Mol. Phys. (1995)
{'key': '2024020602051178300_r39'}
10.1103/PhysRevLett.84.2064 / Phys. Rev. Lett. (2000)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:41 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 9:05 p.m.)
Indexed	1 year, 1 month ago (July 12, 2024, 1:15 p.m.)
Issued	24 years, 9 months ago (Nov. 22, 2000)
Published	24 years, 9 months ago (Nov. 22, 2000)
Published Print	24 years, 9 months ago (Nov. 22, 2000)

Funders 0

None

BibTeX

@article{Chakravarty_2000, title={Landau free energy curves for melting of quantum solids}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1316105}, DOI={10.1063/1.1316105}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chakravarty, C. and Lynden-Bell, R. M.}, year={2000}, month=nov, pages={9239–9247} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        7,
        12
      ]
    ],
    "date-time": "2024-07-12T17:15:16Z",
    "timestamp": 1720804516583
  },
  "reference-count": 40,
  "publisher": "AIP Publishing",
  "issue": "20",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2000,
        11,
        22
      ]
    ]
  },
  "abstract": "<jats:p>Path integral Monte Carlo simulations are used to study quantum Lennard-Jones solids and to examine the dependence of the melting temperature on the degree of quantum delocalization. To determine the solid\u2013liquid coexistence conditions and metastability limits, an umbrella sampling strategy is adopted to generate Landau free energy curves. Simulation results for the melting point dependence on the particle mass are shown to be reasonable in comparison with experimental data on the melting curves of solid H2 and D2. Both the enthalpy and entropy of melting are shown to decrease with increasing strength of quantum effects. For solid molecular hydrogen and its isotopomers, zero-point energy effects are shown to be important even at melting temperatures.</jats:p>",
  "DOI": "10.1063/1.1316105",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:41:43Z",
    "timestamp": 1027687303000
  },
  "page": "9239-9247",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 19,
  "title": "Landau free energy curves for melting of quantum solids",
  "prefix": "10.1063",
  "volume": "113",
  "author": [
    {
      "given": "C.",
      "family": "Chakravarty",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Indian Institute of Technology-Delhi, New Delhi\u2009110016, India"
        }
      ]
    },
    {
      "given": "R. M.",
      "family": "Lynden-Bell",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Atomistic Simulation Group, School of Mathematics and Physics, The Queen\u2019s University of Belfast, Belfast\u2009BT7\u20091\u2009NN, United Kingdom"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020602051178300_r1",
      "doi-asserted-by": "crossref",
      "first-page": "1087",
      "DOI": "10.1063/1.1699114",
      "volume": "21",
      "year": "1953",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r2"
    },
    {
      "key": "2024020602051178300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "4093",
      "DOI": "10.1063/1.467526",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r4",
      "doi-asserted-by": "crossref",
      "first-page": "425",
      "DOI": "10.1038/365425a0",
      "volume": "365",
      "year": "1993",
      "journal-title": "Nature (London)"
    },
    {
      "key": "2024020602051178300_r5",
      "doi-asserted-by": "crossref",
      "first-page": "8367",
      "DOI": "10.1063/1.466781",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r6",
      "first-page": "2831",
      "volume": "40",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020602051178300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "2841",
      "DOI": "10.1103/PhysRevB.40.2841",
      "volume": "40",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020602051178300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "1935",
      "DOI": "10.1126/science.267.5206.1935",
      "volume": "267",
      "year": "1995",
      "journal-title": "Science"
    },
    {
      "key": "2024020602051178300_r9"
    },
    {
      "key": "2024020602051178300_r10"
    },
    {
      "key": "2024020602051178300_r11",
      "doi-asserted-by": "crossref",
      "first-page": "122",
      "DOI": "10.1103/PhysRevLett.74.122",
      "volume": "74",
      "year": "1995",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "4655",
      "DOI": "10.1063/1.462802",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "4678",
      "DOI": "10.1063/1.473504",
      "volume": "106",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "801",
      "DOI": "10.1080/00268979300102661",
      "volume": "80",
      "year": "1993",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020602051178300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "1353",
      "DOI": "10.1080/00268979500102791",
      "volume": "86",
      "year": "1995",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020602051178300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "3973",
      "DOI": "10.1103/PhysRevLett.83.3973",
      "volume": "83",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "6873",
      "DOI": "10.1063/1.467003",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r18"
    },
    {
      "key": "2024020602051178300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "279",
      "DOI": "10.1103/RevModPhys.67.279",
      "volume": "67",
      "year": "1995",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "2024020602051178300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "421",
      "DOI": "10.1080/014423597230190",
      "volume": "16",
      "year": "1997",
      "journal-title": "Int. Rev. Phys. Chem."
    },
    {
      "key": "2024020602051178300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "1779",
      "DOI": "10.1103/PhysRevLett.75.1779",
      "volume": "75",
      "year": "1995",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "1957",
      "DOI": "10.1103/PhysRevLett.75.1957",
      "volume": "75",
      "year": "1995",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r23",
      "first-page": "6665",
      "volume": "8",
      "year": "1996",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "2024020602051178300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1103/PhysRevLett.77.115",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r25",
      "first-page": "895",
      "volume": "55",
      "year": "1995",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "2024020602051178300_r26",
      "doi-asserted-by": "crossref",
      "first-page": "3590",
      "DOI": "10.1103/PhysRevB.59.3590",
      "volume": "59",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020602051178300_r27",
      "doi-asserted-by": "crossref",
      "first-page": "1105",
      "DOI": "10.1080/00268979609482526",
      "volume": "89",
      "year": "1996",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020602051178300_r28",
      "first-page": "207",
      "volume": "39",
      "year": "2000",
      "journal-title": "Ind. J. Chem. A"
    },
    {
      "key": "2024020602051178300_r29",
      "doi-asserted-by": "crossref",
      "first-page": "1854",
      "DOI": "10.1103/PhysRevLett.72.1854",
      "volume": "72",
      "year": "1994",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r30",
      "doi-asserted-by": "crossref",
      "first-page": "2650",
      "DOI": "10.1103/PhysRevLett.84.2650",
      "volume": "84",
      "year": "2000",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r31",
      "first-page": "135",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020602051178300_r32",
      "doi-asserted-by": "crossref",
      "first-page": "61",
      "DOI": "10.1002/9780470141274.ch2",
      "volume": "78",
      "year": "1990",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1103/PhysRevLett.55.1",
      "volume": "55",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020602051178300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "2123",
      "DOI": "10.1063/1.476725",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020602051178300_r35",
      "doi-asserted-by": "crossref",
      "first-page": "784",
      "DOI": "10.1103/PhysRevB.28.784",
      "volume": "28",
      "year": "1983",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020602051178300_r36",
      "doi-asserted-by": "crossref",
      "first-page": "845",
      "DOI": "10.1080/00268979500100601",
      "volume": "84",
      "year": "1995",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020602051178300_r37",
      "doi-asserted-by": "crossref",
      "first-page": "151",
      "DOI": "10.1103/PhysRev.184.151",
      "volume": "184",
      "year": "1969",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020602051178300_r38",
      "doi-asserted-by": "crossref",
      "first-page": "43",
      "DOI": "10.1080/00268979500100921",
      "volume": "85",
      "year": "1995",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020602051178300_r39"
    },
    {
      "key": "2024020602051178300_r40",
      "doi-asserted-by": "crossref",
      "first-page": "2064",
      "DOI": "10.1103/PhysRevLett.84.2064",
      "volume": "84",
      "year": "2000",
      "journal-title": "Phys. Rev. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/113/20/9239/19168287/9239_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/113/20/9239/19168287/9239_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        6
      ]
    ],
    "date-time": "2024-02-06T02:05:38Z",
    "timestamp": 1707185138000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/113/20/9239/184647/Landau-free-energy-curves-for-melting-of-quantum"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2000,
        11,
        22
      ]
    ]
  },
  "references-count": 40,
  "journal-issue": {
    "issue": "20",
    "published-print": {
      "date-parts": [
        [
          2000,
          11,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1316105",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2000,
        11,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2000,
        11,
        22
      ]
    ]
  }
}