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Temperature dependence of (111) and (110) ceria surface energy
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
Univ Stuttgart, Inst Mat Sci, D-70569 Stuttgart, Germany..
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Strukturer. Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..ORCID-id: 0000-0002-3880-0965
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Dept Phys & Astron, Div Mat Theory, S-75120 Uppsala, Sweden..ORCID-id: 0000-0001-5429-5578
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2023 (engelsk)Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, nr 3, artikkel-id 035407Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

High-temperature properties of ceria surfaces are important for many applications. Here, we report the temperature dependencies of surface energy for (111) and (110) CeO2 obtained in the framework of the extended two-stage up-sampled thermodynamic integration using Langevin dynamics. The method was used together with machine-learning potentials called moment tensor potentials (MTPs), which were fitted to the results of the ab initio molecular dynamics calculations for (111) and (110) CeO2 at different temperatures. The parameters of MTP training and fitting were tested, and the optimal algorithm for the ceria systems was proposed. We found that the temperature increases from 0 to 2100 K led to the decrease of the Helmholtz free energy of (111) CeO2 from 0.78 to 0.64 J/m2. The energy of (110) CeO2 dropped from 1.19 J/m2 at 0 K to 0.92 J/m2 at 1800 K. We show that it is important to consider anharmonicity, as simple consideration of volume expansion gives the wrong temperature dependencies of the surface energies.

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American Physical Society (APS) , 2023. Vol. 107, nr 3, artikkel-id 035407
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URN: urn:nbn:se:kth:diva-326054DOI: 10.1103/PhysRevB.107.035407ISI: 000956927600002Scopus ID: 2-s2.0-85146311930OAI: oai:DiVA.org:kth-326054DiVA, id: diva2:1752865
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QC 20230425

Tilgjengelig fra: 2023-04-25 Laget: 2023-04-25 Sist oppdatert: 2023-04-25bibliografisk kontrollert

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Kholtobina, Anastasiia S.Ruban, Andrei V.Johansson, BörjeSkorodumova, Natalia

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