DOI: 10.1016/j.calphad.2005.04.002. A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum

A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum

10.1016/j.calphad.2005.04.002

Crossref journal-article

Elsevier BV

Calphad (78)

Bibliography

Kissavos, A. E., Shallcross, S., Meded, V., Kaufman, L., & Abrikosov, I. A. (2005). A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum. Calphad, 29(1), 17â23.

Authors 5

A.E. Kissavos (first)
S. Shallcross (additional)
V. Meded (additional)
L. Kaufman (additional)
I.A. Abrikosov (additional)

References 32 Referenced 24

{'key': '10.1016/j.calphad.2005.04.002_b1', 'series-title': 'Computer Calculation of Phase Diagrams', 'author': 'Kaufman', 'year': '1970'} / Computer Calculation of Phase Diagrams by Kaufman (1970)
10.1016/S0364-5916(01)00039-6 / CALPHAD by Kaufman (2001)
10.1103/PhysRevB.36.7816 / Phys. Rev. B by Grimvall (1987)
10.1103/PhysRevB.60.9999 / Phys. Rev. B by Person (1999)
10.1103/PhysRevB.66.024110 / Phys. Rev. B by Smirnova (2002)
10.1016/j.calphad.2004.05.002 / CALPHAD by Wang (2004)
10.1016/0022-3115(89)90424-8 / J. Nucl. Mater. by Kleykamp (1989)
10.1016/S0022-3115(03)00207-1 / J. Nucl. Mater. by Olsson (2003)
10.1016/S0927-0256(97)00179-1 / Comput. Mater. Sci. by Abrikosov (1998)
10.1016/0364-5916(87)90032-0 / CALPHAD by Anderson (1987)
{'key': '10.1016/j.calphad.2005.04.002_b11', 'first-page': '63', 'article-title': 'Lectures on Methods of Electronic Structure Calculations', 'author': 'Andersen', 'year': '1994'} / Lectures on Methods of Electronic Structure Calculations by Andersen (1994)
10.1103/PhysRevLett.87.156401 / Phys. Rev. Lett. by Vitos (2001)
10.1103/PhysRev.136.B864 / Phys. Rev. B by Hohnenberg (1964)
10.1103/PhysRev.140.A1133 / Phys. Rev. A by Kohn (1965)
{'key': '10.1016/j.calphad.2005.04.002_b15', 'first-page': '3', 'article-title': 'Tight Binding Approach to Computational Materials Science (MRS Symposia Proceedings No. 491)', 'author': 'Andersen', 'year': '1998'} / Tight Binding Approach to Computational Materials Science (MRS Symposia Proceedings No. 491) by Andersen (1998)
{'key': '10.1016/j.calphad.2005.04.002_b16', 'first-page': '13521', 'volume': '55', 'author': 'Kollar', 'year': '1996', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B by Kollar (1996)
10.1103/PhysRevB.64.014107 / Phys. Rev. B by Vitos (1996)
10.1016/0079-6425(82)90005-6 / Prog. Mater. Sci. by Faulkner (1982)
10.1103/PhysRevLett.88.155501 / Phys. Rev. Lett. by Vitos (2002)
10.1038/nmat790 / Nature Mater. by Vitos (2003)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by Monkhorst (1976)
10.1103/PhysRevB.67.214302 / Phys. Rev. B by Ruban (2003)
10.1103/PhysRevLett.90.045502 / Phys. Rev. Lett. by Sanati (2003)
10.1103/PhysRevLett.93.067202 / Phys. Rev. Lett. by Drautz (2004)
10.1016/0364-5916(96)00007-7 / CALPHAD by Aldinger (1995)
10.1016/S0925-8388(96)02609-6 / J. Alloys Compounds by Cornish (1991)
10.1016/S0925-8388(00)01192-0 / J. Alloys Compounds by Oh (2000)
10.1016/0364-5916(91)90030-N / CALPHAD by Dinsdale (1991)
{'key': '10.1016/j.calphad.2005.04.002_b30', 'first-page': '32', 'volume': '20', 'author': 'Kaufman', 'year': '1991', 'journal-title': 'Scand. J. Metals'} / Scand. J. Metals by Kaufman (1991)
{'key': '10.1016/j.calphad.2005.04.002_b31', 'first-page': '158', 'volume': '4', 'author': 'Swartzendruber', 'year': '1983', 'journal-title': 'Bull. Alloy Phase Diagrams'} / Bull. Alloy Phase Diagrams by Swartzendruber (1983)
10.1007/BF02868091 / Bull. Alloy Phase Diagrams by Swartzendruber (1983)

Dates

Type	When
Created	20 years, 2 months ago (June 21, 2005, 1:38 p.m.)
Deposited	6 years, 6 months ago (Jan. 25, 2019, 1:24 a.m.)
Indexed	1 month, 3 weeks ago (June 27, 2025, 6:14 a.m.)
Issued	20 years, 5 months ago (March 1, 2005)
Published	20 years, 5 months ago (March 1, 2005)
Published Print	20 years, 5 months ago (March 1, 2005)

Funders 0

None

BibTeX

@article{Kissavos_2005, title={A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum}, volume={29}, ISSN={0364-5916}, url={http://dx.doi.org/10.1016/j.calphad.2005.04.002}, DOI={10.1016/j.calphad.2005.04.002}, number={1}, journal={Calphad}, publisher={Elsevier BV}, author={Kissavos, A.E. and Shallcross, S. and Meded, V. and Kaufman, L. and Abrikosov, I.A.}, year={2005}, month=mar, pages={17–23} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        27
      ]
    ],
    "date-time": "2025-06-27T10:14:09Z",
    "timestamp": 1751019249899
  },
  "reference-count": 32,
  "publisher": "Elsevier BV",
  "issue": "1",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2005,
            3,
            1
          ]
        ],
        "date-time": "2005-03-01T00:00:00Z",
        "timestamp": 1109635200000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2005,
        3
      ]
    ]
  },
  "DOI": "10.1016/j.calphad.2005.04.002",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        6,
        21
      ]
    ],
    "date-time": "2005-06-21T17:38:07Z",
    "timestamp": 1119375487000
  },
  "page": "17-23",
  "source": "Crossref",
  "is-referenced-by-count": 24,
  "title": "A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum",
  "prefix": "10.1016",
  "volume": "29",
  "author": [
    {
      "given": "A.E.",
      "family": "Kissavos",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "S.",
      "family": "Shallcross",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "V.",
      "family": "Meded",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "L.",
      "family": "Kaufman",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "I.A.",
      "family": "Abrikosov",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.calphad.2005.04.002_b1",
      "series-title": "Computer Calculation of Phase Diagrams",
      "author": "Kaufman",
      "year": "1970"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b2",
      "doi-asserted-by": "crossref",
      "first-page": "141",
      "DOI": "10.1016/S0364-5916(01)00039-6",
      "volume": "25",
      "author": "Kaufman",
      "year": "2001",
      "journal-title": "CALPHAD"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b3",
      "doi-asserted-by": "crossref",
      "first-page": "7816",
      "DOI": "10.1103/PhysRevB.36.7816",
      "volume": "36",
      "author": "Grimvall",
      "year": "1987",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b4",
      "doi-asserted-by": "crossref",
      "first-page": "9999",
      "DOI": "10.1103/PhysRevB.60.9999",
      "volume": "60",
      "author": "Person",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b5",
      "doi-asserted-by": "crossref",
      "first-page": "024110",
      "DOI": "10.1103/PhysRevB.66.024110",
      "volume": "66",
      "author": "Smirnova",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b6",
      "doi-asserted-by": "crossref",
      "first-page": "79",
      "DOI": "10.1016/j.calphad.2004.05.002",
      "volume": "28",
      "author": "Wang",
      "year": "2004",
      "journal-title": "CALPHAD"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b7",
      "doi-asserted-by": "crossref",
      "first-page": "49",
      "DOI": "10.1016/0022-3115(89)90424-8",
      "volume": "167",
      "author": "Kleykamp",
      "year": "1989",
      "journal-title": "J. Nucl. Mater."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b8",
      "doi-asserted-by": "crossref",
      "first-page": "84",
      "DOI": "10.1016/S0022-3115(03)00207-1",
      "volume": "321",
      "author": "Olsson",
      "year": "2003",
      "journal-title": "J. Nucl. Mater."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b9",
      "doi-asserted-by": "crossref",
      "first-page": "302",
      "DOI": "10.1016/S0927-0256(97)00179-1",
      "volume": "10",
      "author": "Abrikosov",
      "year": "1998",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b10",
      "doi-asserted-by": "crossref",
      "first-page": "361",
      "DOI": "10.1016/0364-5916(87)90032-0",
      "volume": "11",
      "author": "Anderson",
      "year": "1987",
      "journal-title": "CALPHAD"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b11",
      "first-page": "63",
      "article-title": "Lectures on Methods of Electronic Structure Calculations",
      "author": "Andersen",
      "year": "1994"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b12",
      "doi-asserted-by": "crossref",
      "first-page": "156401",
      "DOI": "10.1103/PhysRevLett.87.156401",
      "volume": "87",
      "author": "Vitos",
      "year": "2001",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b13",
      "doi-asserted-by": "crossref",
      "first-page": "864",
      "DOI": "10.1103/PhysRev.136.B864",
      "volume": "136",
      "author": "Hohnenberg",
      "year": "1964",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b14",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn",
      "year": "1965",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b15",
      "first-page": "3",
      "article-title": "Tight Binding Approach to Computational Materials Science (MRS Symposia Proceedings No. 491)",
      "author": "Andersen",
      "year": "1998"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b16",
      "first-page": "13521",
      "volume": "55",
      "author": "Kollar",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b17",
      "doi-asserted-by": "crossref",
      "first-page": "014107",
      "DOI": "10.1103/PhysRevB.64.014107",
      "volume": "64",
      "author": "Vitos",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b18",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0079-6425(82)90005-6",
      "volume": "27",
      "author": "Faulkner",
      "year": "1982",
      "journal-title": "Prog. Mater. Sci."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b19",
      "doi-asserted-by": "crossref",
      "first-page": "155501",
      "DOI": "10.1103/PhysRevLett.88.155501",
      "volume": "88",
      "author": "Vitos",
      "year": "2002",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b20",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1038/nmat790",
      "volume": "2",
      "author": "Vitos",
      "year": "2003",
      "journal-title": "Nature Mater."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b21",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b22",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "Monkhorst",
      "year": "1976",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b23",
      "doi-asserted-by": "crossref",
      "first-page": "214302",
      "DOI": "10.1103/PhysRevB.67.214302",
      "volume": "67",
      "author": "Ruban",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b24",
      "doi-asserted-by": "crossref",
      "first-page": "45502",
      "DOI": "10.1103/PhysRevLett.90.045502",
      "volume": "90",
      "author": "Sanati",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b25",
      "doi-asserted-by": "crossref",
      "first-page": "67202",
      "DOI": "10.1103/PhysRevLett.93.067202",
      "volume": "93",
      "author": "Drautz",
      "year": "2004",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b26",
      "doi-asserted-by": "crossref",
      "first-page": "555",
      "DOI": "10.1016/0364-5916(96)00007-7",
      "volume": "19",
      "author": "Aldinger",
      "year": "1995",
      "journal-title": "CALPHAD"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b27",
      "doi-asserted-by": "crossref",
      "first-page": "66",
      "DOI": "10.1016/S0925-8388(96)02609-6",
      "volume": "247",
      "author": "Cornish",
      "year": "1991",
      "journal-title": "J. Alloys Compounds"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b28",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1016/S0925-8388(00)01192-0",
      "volume": "313",
      "author": "Oh",
      "year": "2000",
      "journal-title": "J. Alloys Compounds"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b29",
      "doi-asserted-by": "crossref",
      "first-page": "317",
      "DOI": "10.1016/0364-5916(91)90030-N",
      "volume": "15",
      "author": "Dinsdale",
      "year": "1991",
      "journal-title": "CALPHAD"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b30",
      "first-page": "32",
      "volume": "20",
      "author": "Kaufman",
      "year": "1991",
      "journal-title": "Scand. J. Metals"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b31",
      "first-page": "158",
      "volume": "4",
      "author": "Swartzendruber",
      "year": "1983",
      "journal-title": "Bull. Alloy Phase Diagrams"
    },
    {
      "key": "10.1016/j.calphad.2005.04.002_b32",
      "doi-asserted-by": "crossref",
      "first-page": "396",
      "DOI": "10.1007/BF02868091",
      "volume": "4",
      "author": "Swartzendruber",
      "year": "1983",
      "journal-title": "Bull. Alloy Phase Diagrams"
    }
  ],
  "container-title": "Calphad",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0364591605000374?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0364591605000374?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2019,
        1,
        25
      ]
    ],
    "date-time": "2019-01-25T06:24:54Z",
    "timestamp": 1548397494000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0364591605000374"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2005,
        3
      ]
    ]
  },
  "references-count": 32,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          2005,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "S0364591605000374"
  ],
  "URL": "http://dx.doi.org/10.1016/j.calphad.2005.04.002",
  "relation": {},
  "ISSN": [
    "0364-5916"
  ],
  "subject": [],
  "container-title-short": "Calphad",
  "published": {
    "date-parts": [
      [
        2005,
        3
      ]
    ]
  }
}