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Ab initio surface free energies of tungsten with full account of thermal excitations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures.ORCID iD: 0000-0002-0419-3546
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 105, no 4, article id 045403Article in journal (Refereed) Published
Abstract [en]

The surface free energies of seven different facets of tungsten (W) are obtained up to the melting point with full account of all the relevant thermal excitations; in particular, thermal atomic vibrations, electronic excitations, and their mutual coupling. The latter is done using ab initio molecular dynamics simulations coupled with the thermodynamic integration technique. In this way, the calculations contain almost no error but the one related to the used exchange-correlation functional, which makes the results truly first principles. The obtained results are compared with previous quasiharmonic calculations for the surface free energies of W and experimental data. The anharmonic contribution is, as expected, important for open surfaces at high temperatures, which leads to a temperature dependence of the surface energy anisotropy. The calculated Wulff shapes and surface energies are in excellent agreement with experimental data close to the melting point, where the crystalline structure of the surface layers is destroyed by a dramatic mobility of the atoms there.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 105, no 4, article id 045403
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-307542DOI: 10.1103/PhysRevB.105.045403ISI: 000742858100002Scopus ID: 2-s2.0-85122615086OAI: oai:DiVA.org:kth-307542DiVA, id: diva2:1633590
Note

QC 20220131

Available from: 2022-01-31 Created: 2022-01-31 Last updated: 2022-06-25Bibliographically approved

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Forslund, AxelRuban, Andrei V.

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