000146969 001__ 146969 000146969 005__ 20241129141115.0 000146969 0247_ $$2doi$$a10.1103/PhysRevB.110.174105 000146969 0248_ $$2sideral$$a140724 000146969 037__ $$aART-2024-140724 000146969 041__ $$aeng 000146969 100__ $$aBichelmaier, Sebastian 000146969 245__ $$aNeural-network-enabled molecular dynamics study of HfO2 phase transitions 000146969 260__ $$c2024 000146969 5060_ $$aAccess copy available to the general public$$fUnrestricted 000146969 5203_ $$ahe advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab initio MD is too resource intensive and phenomena for which classical force fields are insufficient. Here we describe a neural-network force field parametrized to reproduce the r2SCAN potential energy landscape of HfO2. Based on an automatic differentiable implementation of the isothermal-isobaric () ensemble with flexible cell fluctuations, we study the phase space of HfO2. We find excellent predictive capabilities regarding the lattice constants and experimental x-ray diffraction data. The phase transition away from monoclinic is clearly visible at a temperature around 2000 K, in agreement with available experimental data and previous calculations. Another abrupt change in lattice constants occurs around 3000 K. While the resulting lattice constants are closer to cubic, they exhibit a small tetragonal distortion, and there is no associated change in volume. We show that this high-temperature structure is in agreement with the available high-temperature diffraction data. 000146969 536__ $$9info:eu-repo/grantAgreement/EC/H2020/826060/EU/Periodic Reporting for period 3 - AI4DI (Artificial Intelligence for Digitizing Industry)/AI4DI$$9This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 826060-AI4DI 000146969 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/ 000146969 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion 000146969 700__ $$0(orcid)0000-0003-0971-1098$$aCarrete, Jesús 000146969 700__ $$aMadsen, Georg K. H. 000146969 773__ $$g110, 17 (2024), 174105 [7 pp.]$$pPhys. Rev. B$$tPhysical Review B$$x2469-9950 000146969 8564_ $$s857413$$uhttps://zaguan.unizar.es/record/146969/files/texto_completo.pdf$$yPostprint 000146969 8564_ $$s2988711$$uhttps://zaguan.unizar.es/record/146969/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint 000146969 909CO $$ooai:zaguan.unizar.es:146969$$particulos$$pdriver 000146969 951__ $$a2024-11-29-13:25:12 000146969 980__ $$aARTICLE