DOI: 10.1002/pssb.201350136. Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

10.1002/pssb.201350136

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractThis paper provides a comprehensive overview of state‐of‐the‐art computational techniques to thermodynamically model magnetic and chemical order–disorder transitions. Recent advances as well as limitations of various approaches to these so‐called lambda transitions are examined in detail, focussing on calphad models and first‐principles methods based on density functional theory (DFT). On the one hand empirical implementations –based on the Inden–Hillert–Jarl formalism –are investigated, including a detailed interpretation of the relevant parameters, physical limiting cases and potential extensions. In addition, Bragg–Williams‐based approaches as well as cluster‐variation methods of chemical order–disorder transitions are discussed. On the other hand, it is shown how magnetic contributions can be introduced based on various microscopic model Hamiltonians (Hubbard model, Heisenberg model and beyond) in combination with DFT‐computed parameters. As a result of the investigation we were able to indicate similarities between the treatment of chemical and magnetic degrees of freedom as well as the treatment within the calphad and DFT approaches. Potential synergy effects resulting from this overlap have been derived and alternative approaches have been suggested, in order to improve future thermodynamic modelling of lambda transitions.

Bibliography

KÃ¶rmann, F., Breidi, A. A. H., Dudarev, S. L., Dupin, N., Ghosh, G., Hickel, T., Korzhavyi, P., MuÃ±oz, J. A., & Ohnuma, I. (2013). Lambda transitions in materials science: Recent advances in CALPHAD and firstâprinciples modelling. Physica Status Solidi (b), 251(1), 53â80. Portico.

Authors 9

Fritz Körmann (first)
Abed Al Hasan Breidi (additional)
Sergei L. Dudarev (additional)
Nathalie Dupin (additional)
Gautam Ghosh (additional)
Tilmann Hickel (additional)
Pavel Korzhavyi (additional)
Jorge A. Muñoz (additional)
Ikuo Ohnuma (additional)

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Dates

Type	When
Created	11 years, 8 months ago (Dec. 20, 2013, 2:52 a.m.)
Deposited	1 year, 10 months ago (Oct. 4, 2023, 10:34 p.m.)
Indexed	4 days, 14 hours ago (Aug. 29, 2025, 5:56 a.m.)
Issued	11 years, 8 months ago (Dec. 20, 2013)
Published	11 years, 8 months ago (Dec. 20, 2013)
Published Online	11 years, 8 months ago (Dec. 20, 2013)
Published Print	11 years, 8 months ago (Jan. 1, 2014)

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BibTeX

@article{K_rmann_2013, title={Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling}, volume={251}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.201350136}, DOI={10.1002/pssb.201350136}, number={1}, journal={physica status solidi (b)}, publisher={Wiley}, author={Körmann, Fritz and Breidi, Abed Al Hasan and Dudarev, Sergei L. and Dupin, Nathalie and Ghosh, Gautam and Hickel, Tilmann and Korzhavyi, Pavel and Muñoz, Jorge A. and Ohnuma, Ikuo}, year={2013}, month=dec, pages={53–80} }

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  },
  "abstract": "<jats:title>Abstract</jats:title><jats:sec><jats:label /><jats:p>This paper provides a comprehensive overview of state\u2010of\u2010the\u2010art computational techniques to thermodynamically model magnetic and chemical order\u2013disorder transitions. Recent advances as well as limitations of various approaches to these so\u2010called lambda transitions are examined in detail, focussing on <jats:sc>calphad</jats:sc> models and first\u2010principles methods based on density functional theory (DFT). On the one hand empirical implementations \u2013based on the Inden\u2013Hillert\u2013Jarl formalism \u2013are investigated, including a detailed interpretation of the relevant parameters, physical limiting cases and potential extensions. In addition, Bragg\u2013Williams\u2010based approaches as well as cluster\u2010variation methods of chemical order\u2013disorder transitions are discussed. On the other hand, it is shown how magnetic contributions can be introduced based on various microscopic model Hamiltonians (Hubbard model, Heisenberg model and beyond) in combination with DFT\u2010computed parameters. As a result of the investigation we were able to indicate similarities between the treatment of chemical and magnetic degrees of freedom as well as the treatment within the <jats:sc>calphad</jats:sc> and DFT approaches. Potential synergy effects resulting from this overlap have been derived and alternative approaches have been suggested, in order to improve future thermodynamic modelling of lambda transitions.</jats:p></jats:sec>",
  "DOI": "10.1002/pssb.201350136",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2013,
        12,
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      ]
    ],
    "date-time": "2013-12-20T07:52:56Z",
    "timestamp": 1387525976000
  },
  "page": "53-80",
  "source": "Crossref",
  "is-referenced-by-count": 80,
  "title": "Lambda transitions in materials science: Recent advances in CALPHAD and first\u2010principles modelling",
  "prefix": "10.1002",
  "volume": "251",
  "author": [
    {
      "given": "Fritz",
      "family": "K\u00f6rmann",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Max\u2010Planck\u2010Institut f\u00fcr Eisenforschung GmbH 40237 D\u00fcsseldorf Germany"
        }
      ]
    },
    {
      "given": "Abed Al Hasan",
      "family": "Breidi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Interdisciplinary Centre for Advanced Materials Simulation Ruhr\u2010Universit\u00e4t Bochum 44780 Bochum Germany"
        }
      ]
    },
    {
      "given": "Sergei L.",
      "family": "Dudarev",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "EURATOM/CCFE Fusion Association Culham Centre for Fusion Energy Oxfordshire OX14 3DB UK"
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    {
      "given": "Nathalie",
      "family": "Dupin",
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      "affiliation": [
        {
          "name": "Calcul Thermodynamique 63670 Orcet France"
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    },
    {
      "given": "Gautam",
      "family": "Ghosh",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering Northwestern University 2220 Campus Drive, Evanston, IL 60208\u20103108 USA"
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    {
      "given": "Tilmann",
      "family": "Hickel",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Max\u2010Planck\u2010Institut f\u00fcr Eisenforschung GmbH 40237 D\u00fcsseldorf Germany"
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    },
    {
      "given": "Pavel",
      "family": "Korzhavyi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering KTH Royal Institute of Technology Brinellv\u00e4gen 23, 100 44 Stockholm Sweden"
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    {
      "given": "Jorge A.",
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        {
          "name": "California Institute of Technology W. M. Keck Laboratory 138\u201078, Pasadena, California 91125 USA"
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    {
      "given": "Ikuo",
      "family": "Ohnuma",
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      "affiliation": [
        {
          "name": "Department of Materials Science Tohoku University Aoba\u2010yama 6\u20106\u201002, Sendai 980\u20108579 Japan"
        }
      ]
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  "member": "311",
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