DOI: 10.1063/1.458521. Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0≤<i>T</i>≤300 K and pressures 0≤<i>P</i>≤100 GPa

Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0≤T≤300 K and pressures 0≤P≤100 GPa

10.1063/1.458521

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Thermodynamic properties of solid nitrogen are calculated over a variety of isotherms and isobars using a constant pressure Monte Carlo method with deformable, periodic boundary conditions. Vibron frequencies are calculated using a simple perturbation theory. In addition, pressure–volume relations, thermal expansion coefficients, structures, and phase transition pressures and temperatures are determined. In particular, the nature of the orientational disorder in the plastic crystal phases is examined by calculating a variety of orientational order parameters.

Bibliography

Belak, J., LeSar, R., & Etters, R. D. (1990). Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0â¤Tâ¤300 K and pressures 0â¤Pâ¤100 GPa. The Journal of Chemical Physics, 92(9), 5430â5441.

Authors 3

J. Belak (first)
R. LeSar (additional)
R. D. Etters (additional)

References 54 Referenced 64

10.1007/BF01342209 / Z. Phys. (1929)
10.1007/BF01342540 / Z. Phys. (1932)
10.1107/S0365110X59000688 / Acta Crystallogr. (1959)
10.1063/1.1672899 / J. Chem. Phys. (1970)
10.1107/S0365110X61000024 / Acta Crystallogr. (1961)
10.1080/14786437008238403 / Philos. Mag. (1970)
10.1107/S0567740874004067 / Acta Crystallogr. Sect. B (1974)
{'key': '2024021009465183500_r4', 'first-page': '756', 'volume': '37', 'year': '1962', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1962)
10.1103/PhysRevB.11.3972 / Phys. Rev. B (1975)
10.1063/1.1733125 / J. Chem. Phys. (1962)
10.1063/1.1725956 / J. Chem. Phys. (1964)
10.1063/1.445878 / J. Chem. Phys. (1983)
10.1016/0009-2614(80)80484-2 / Chem. Phys. Lett. (1980)
{'key': '2024021009465183500_r8', 'first-page': '23', 'volume': '3', 'year': '1958', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1958)
{'key': '2024021009465183500_r8a', 'first-page': '144', 'volume': '1', 'year': '1969', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. (1969)
10.1103/PhysRevB.30.4905 / Phys. Rev. B (1984)
10.1063/1.431457 / J. Chem. Phys. (1975)
{'key': '2024021009465183500_r11', 'first-page': '493', 'volume': '10', 'year': '1978', 'journal-title': 'High Temp. High Pressures'} / High Temp. High Pressures (1978)
10.1107/S0567740881002070 / Acta Crystallogr. B (1981)
10.1016/0038-1098(79)91073-1 / Solid State Commun. (1979)
10.1021/j150656a018 / J. Phys. Chem. (1984)
10.1021/j100257a036 / J. Phys. Chem. (1985)
10.1063/1.446810 / J. Chem. Phys. (1984)
10.1103/PhysRevLett.55.1464 / Phys. Rev. Lett. (1985)
10.1063/1.450310 / J. Chem. Phys. (1986)
{'key': '2024021009465183500_r19', 'first-page': '5004', 'volume': '81', 'year': '1984', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1984)
10.1103/PhysRevB.28.1095 / Phys. Rev. B (1983)
10.1103/PhysRevB.33.339 / Phys. Rev. B (1986)
10.1103/PhysRevLett.50.1207 / Phys. Rev. Lett. (1983)
10.1080/00268978300102851 / Mol. Phys. (1983)
10.1103/PhysRevB.33.8615 / Phys. Rev. B (1986)
10.1063/1.439067 / J. Chem. Phys. (1980)
10.1063/1.445411 / J. Chem. Phys. (1983)
10.1039/f29837900323 / J. Chem. Soc. Faraday Trans. (1983)
{'key': '2024021009465183500_r26'}
10.1063/1.455159 / J. Chem. Phys. (1988)
10.1007/BF00654952 / J. Low Temp. Phys. (1973)
{'key': '2024021009465183500_r29', 'first-page': '178', 'volume': '7', 'year': '1975', 'journal-title': 'Sov. J. Low Temp. Phys.'} / Sov. J. Low Temp. Phys. (1975)
{'key': '2024021009465183500_r29a', 'first-page': '359', 'volume': '1', 'year': '1975', 'journal-title': 'Fiz. Nizkikh Temp.'} / Fiz. Nizkikh Temp. (1975)
10.1007/BF00655266 / J. Low Temp. Phys. (1976)
10.1063/1.448115 / J. Chem. Phys. (1984)
10.1063/1.450427 / J. Chem. Phys. (1986)
10.1080/00268978700101341 / Mol. Phys. (1987)
{'key': '2024021009465183500_r33'}
10.1107/S0108270183007726 / Acta Crystallogr. Sect. C (1983)
{'key': '2024021009465183500_r35'}
{'key': '2024021009465183500_r36'}
10.1103/PhysRevLett.55.99 / Phys. Rev. Lett. (1985)
10.1103/PhysRevB.33.339 / Phys. Rev. B (1986)
10.1063/1.435528 / J. Chem. Phys. (1978)
10.1063/1.1681216 / J. Chem. Phys. (1974)
10.1063/1.456640 / J. Chem. Phys. (1989)
10.1103/PhysRevB.38.6265 / Phys. Rev. B (1988)
10.1103/PhysRevLett.56.858 / Phys. Rev. Lett. (1986)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:34 a.m.)
Indexed	1 month, 2 weeks ago (July 1, 2025, 8:47 a.m.)
Issued	35 years, 3 months ago (May 1, 1990)
Published	35 years, 3 months ago (May 1, 1990)
Published Print	35 years, 3 months ago (May 1, 1990)

Funders 0

None

BibTeX

@article{Belak_1990, title={Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0≤T≤300 K and pressures 0≤P≤100 GPa}, volume={92}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458521}, DOI={10.1063/1.458521}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Belak, J. and LeSar, R. and Etters, R. D.}, year={1990}, month=may, pages={5430–5441} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        1
      ]
    ],
    "date-time": "2025-07-01T12:47:00Z",
    "timestamp": 1751374020931
  },
  "reference-count": 54,
  "publisher": "AIP Publishing",
  "issue": "9",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1990,
        5,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Thermodynamic properties of solid nitrogen are calculated over a variety of isotherms and isobars using a constant pressure Monte Carlo method with deformable, periodic boundary conditions. Vibron frequencies are calculated using a simple perturbation theory. In addition, pressure\u2013volume relations, thermal expansion coefficients, structures, and phase transition pressures and temperatures are determined. In particular, the nature of the orientational disorder in the plastic crystal phases is examined by calculating a variety of orientational order parameters.</jats:p>",
  "DOI": "10.1063/1.458521",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:12:26Z",
    "timestamp": 1027689146000
  },
  "page": "5430-5441",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 64,
  "title": "Calculated thermodynamic properties and phase transitions of solid N2 at temperatures 0\u2264<i>T</i>\u2264300 K and pressures 0\u2264<i>P</i>\u2264100 GPa",
  "prefix": "10.1063",
  "volume": "92",
  "author": [
    {
      "given": "J.",
      "family": "Belak",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218"
        }
      ]
    },
    {
      "given": "R.",
      "family": "LeSar",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Los Alamos National Laboratory, Los Alamos, New Mexico 87545"
        }
      ]
    },
    {
      "given": "R. D.",
      "family": "Etters",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Physics, Colorado State University, Fort Collins, Colorado 80523"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021009465183500_r1",
      "doi-asserted-by": "crossref",
      "first-page": "497",
      "DOI": "10.1007/BF01342209",
      "volume": "58",
      "year": "1929",
      "journal-title": "Z. Phys."
    },
    {
      "key": "2024021009465183500_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "368",
      "DOI": "10.1007/BF01342540",
      "volume": "76",
      "year": "1932",
      "journal-title": "Z. Phys."
    },
    {
      "key": "2024021009465183500_r1b",
      "doi-asserted-by": "crossref",
      "first-page": "247",
      "DOI": "10.1107/S0365110X59000688",
      "volume": "12",
      "year": "1959",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "2024021009465183500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "6000",
      "DOI": "10.1063/1.1672899",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r3",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1107/S0365110X61000024",
      "volume": "14",
      "year": "1961",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "2024021009465183500_r3a",
      "doi-asserted-by": "crossref",
      "first-page": "147",
      "DOI": "10.1080/14786437008238403",
      "volume": "21",
      "year": "1970",
      "journal-title": "Philos. Mag."
    },
    {
      "key": "2024021009465183500_r3b",
      "doi-asserted-by": "crossref",
      "first-page": "929",
      "DOI": "10.1107/S0567740874004067",
      "volume": "30",
      "year": "1974",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "2024021009465183500_r4",
      "first-page": "756",
      "volume": "37",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "3972",
      "DOI": "10.1103/PhysRevB.11.3972",
      "volume": "11",
      "year": "1975",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "2962",
      "DOI": "10.1063/1.1733125",
      "volume": "37",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r6a",
      "doi-asserted-by": "crossref",
      "first-page": "756",
      "DOI": "10.1063/1.1725956",
      "volume": "41",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "982",
      "DOI": "10.1063/1.445878",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "148",
      "DOI": "10.1016/0009-2614(80)80484-2",
      "volume": "75",
      "year": "1980",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021009465183500_r8",
      "first-page": "23",
      "volume": "3",
      "year": "1958",
      "journal-title": "Bull. Am. Phys. Soc."
    },
    {
      "key": "2024021009465183500_r8a",
      "first-page": "144",
      "volume": "1",
      "year": "1969",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "2024021009465183500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "4905",
      "DOI": "10.1103/PhysRevB.30.4905",
      "volume": "30",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1198",
      "DOI": "10.1063/1.431457",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r11",
      "first-page": "493",
      "volume": "10",
      "year": "1978",
      "journal-title": "High Temp. High Pressures"
    },
    {
      "key": "2024021009465183500_r12",
      "doi-asserted-by": "crossref",
      "first-page": "8",
      "DOI": "10.1107/S0567740881002070",
      "volume": "37",
      "year": "1981",
      "journal-title": "Acta Crystallogr. B"
    },
    {
      "key": "2024021009465183500_r13",
      "doi-asserted-by": "crossref",
      "first-page": "131",
      "DOI": "10.1016/0038-1098(79)91073-1",
      "volume": "32",
      "year": "1979",
      "journal-title": "Solid State Commun."
    },
    {
      "key": "2024021009465183500_r14",
      "doi-asserted-by": "crossref",
      "first-page": "2522",
      "DOI": "10.1021/j150656a018",
      "volume": "88",
      "year": "1984",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021009465183500_r15",
      "doi-asserted-by": "crossref",
      "first-page": "2324",
      "DOI": "10.1021/j100257a036",
      "volume": "89",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021009465183500_r16",
      "doi-asserted-by": "crossref",
      "first-page": "1309",
      "DOI": "10.1063/1.446810",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1464",
      "DOI": "10.1103/PhysRevLett.55.1464",
      "volume": "55",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021009465183500_r18",
      "doi-asserted-by": "crossref",
      "first-page": "2837",
      "DOI": "10.1063/1.450310",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r19",
      "first-page": "5004",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1095",
      "DOI": "10.1103/PhysRevB.28.1095",
      "volume": "28",
      "year": "1983",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r21",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1103/PhysRevB.33.339",
      "volume": "33",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r21a",
      "doi-asserted-by": "crossref",
      "first-page": "1207",
      "DOI": "10.1103/PhysRevLett.50.1207",
      "volume": "50",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021009465183500_r21b",
      "doi-asserted-by": "crossref",
      "first-page": "1055",
      "DOI": "10.1080/00268978300102851",
      "volume": "50",
      "year": "1983",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021009465183500_r22",
      "doi-asserted-by": "crossref",
      "first-page": "8615",
      "DOI": "10.1103/PhysRevB.33.8615",
      "volume": "33",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r23",
      "doi-asserted-by": "crossref",
      "first-page": "6107",
      "DOI": "10.1063/1.439067",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r24",
      "doi-asserted-by": "crossref",
      "first-page": "4991",
      "DOI": "10.1063/1.445411",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r25",
      "doi-asserted-by": "crossref",
      "first-page": "323",
      "DOI": "10.1039/f29837900323",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Soc. Faraday Trans."
    },
    {
      "key": "2024021009465183500_r26"
    },
    {
      "key": "2024021009465183500_r27",
      "doi-asserted-by": "crossref",
      "first-page": "1625",
      "DOI": "10.1063/1.455159",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r28",
      "doi-asserted-by": "crossref",
      "first-page": "491",
      "DOI": "10.1007/BF00654952",
      "volume": "12",
      "year": "1973",
      "journal-title": "J. Low Temp. Phys."
    },
    {
      "key": "2024021009465183500_r29",
      "first-page": "178",
      "volume": "7",
      "year": "1975",
      "journal-title": "Sov. J. Low Temp. Phys."
    },
    {
      "key": "2024021009465183500_r29a",
      "first-page": "359",
      "volume": "1",
      "year": "1975",
      "journal-title": "Fiz. Nizkikh Temp."
    },
    {
      "key": "2024021009465183500_r30",
      "doi-asserted-by": "crossref",
      "first-page": "397",
      "DOI": "10.1007/BF00655266",
      "volume": "24",
      "year": "1976",
      "journal-title": "J. Low Temp. Phys."
    },
    {
      "key": "2024021009465183500_r31",
      "doi-asserted-by": "crossref",
      "first-page": "3658",
      "DOI": "10.1063/1.448115",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r32",
      "doi-asserted-by": "crossref",
      "first-page": "1803",
      "DOI": "10.1063/1.450427",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r32a",
      "doi-asserted-by": "crossref",
      "first-page": "597",
      "DOI": "10.1080/00268978700101341",
      "volume": "61",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021009465183500_r33"
    },
    {
      "key": "2024021009465183500_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1151",
      "DOI": "10.1107/S0108270183007726",
      "volume": "39",
      "year": "1983",
      "journal-title": "Acta Crystallogr. Sect. C"
    },
    {
      "key": "2024021009465183500_r35"
    },
    {
      "key": "2024021009465183500_r36"
    },
    {
      "key": "2024021009465183500_r37",
      "doi-asserted-by": "crossref",
      "first-page": "99",
      "DOI": "10.1103/PhysRevLett.55.99",
      "volume": "55",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021009465183500_r38",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1103/PhysRevB.33.339",
      "volume": "33",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r39",
      "doi-asserted-by": "crossref",
      "first-page": "4465",
      "DOI": "10.1063/1.435528",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r40",
      "doi-asserted-by": "crossref",
      "first-page": "1432",
      "DOI": "10.1063/1.1681216",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r41",
      "doi-asserted-by": "crossref",
      "first-page": "4537",
      "DOI": "10.1063/1.456640",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009465183500_r41a",
      "doi-asserted-by": "crossref",
      "first-page": "6265",
      "DOI": "10.1103/PhysRevB.38.6265",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021009465183500_r42",
      "doi-asserted-by": "crossref",
      "first-page": "858",
      "DOI": "10.1103/PhysRevLett.56.858",
      "volume": "56",
      "year": "1986",
      "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/92/9/5430/18986298/5430_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/92/9/5430/18986298/5430_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T11:34:38Z",
    "timestamp": 1707564878000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/92/9/5430/95079/Calculated-thermodynamic-properties-and-phase"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1990,
        5,
        1
      ]
    ]
  },
  "references-count": 54,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          1990,
          5,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.458521",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1990,
        5,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1990,
        5,
        1
      ]
    ]
  }
}