Characteristics of Low‐Energy Phases of Hafnia and Zirconia from Density Functional Theory Calculations | Zendy

Azevedo Antunes Luis | Zendy; Ganser Richard | Zendy; Kuenneth Christopher | Zendy; Kersch Alfred | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Characteristics of Low‐Energy Phases of Hafnia and Zirconia from Density Functional Theory Calculations

Author(s) -

Azevedo Antunes Luis,

Ganser Richard,

Kuenneth Christopher,

Kersch Alfred

Publication year - 2022

Publication title -

physica status solidi (rrl) – rapid research letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.786

H-Index - 68

eISSN - 1862-6270

pISSN - 1862-6254

DOI - 10.1002/pssr.202100636

Subject(s) - monoclinic crystal system , tetragonal crystal system , hafnia , phase (matter) , materials science , crystallography , cubic zirconia , density functional theory , phase transition , condensed matter physics , chemistry , crystal structure , computational chemistry , physics , metallurgy , ceramic , organic chemistry

A systematic simulation study of low‐energy phases of HfO 2 and ZrO 2 , including 24‐atomic cells derived from 180° interphases, leads to a new monoclinic Pc phase (mIII) with a monoclinic angle β = 85 ∘and a polarization of 0.3 C m −2 . This opens up a new transition path toward the monoclinic P2 1 /c phase ( m ) starting from the tetragonal P4 2 /nmc phase ( t ), with comparable lower‐energy barriers, where the high‐symmetric phases show the largest temperature dependence. The tetragonal P4 2 /nmc phase, the cubic ( c ) F m 3 ¯ m phase, and the less investigated cubic (cII) P 4 ¯ 3 m phase are favored.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research