Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics

Zi Kui Liu, Shun Li Shang, Jinglian Du, Yi Wang

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions is commonly described by the phenomenological Landau theory and more recently by effective Hamiltonian and various potentials, all with model parameters fitted to experimental or theoretical data. Here we show that the zentropy theory, which considers the total entropy of a system as a weighted sum of entropies of configurations that the system may experience and the statistical entropy among the configurations, can predict the FE-PE transition without fitting parameters. For PbTiO3, the configurations are identified as the FE configurations with 90- or 180° domain walls in addition to the ground state FE configuration without domain wall. With the domain wall energies predicted from first-principles based on density functional theory in the literature as the only inputs, the FE-PE transition for PbTiO3 is predicted showing remarkable agreement with experiments, unveiling the microscopic fundamentals of the transition.

Original languageEnglish (US)
Article number115480
JournalScripta Materialia
Volume232
DOIs
StatePublished - Jul 15 2023

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys

Fingerprint

Dive into the research topics of 'Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics'. Together they form a unique fingerprint.

Cite this