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First‐Principles Study of Sc 1−x Ti x F 3 ( x ≤ 0.375): Negative Thermal Expansion, Phase Transition, and Compressibility
Author(s) -
Wang Lei,
Wang Cong,
Sun Ying,
Deng Sihao,
Shi Kewen,
Lu Huiqing,
Hu Pengwei,
Zhang Xiaoyun
Publication year - 2015
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.13676
Subject(s) - negative thermal expansion , thermal expansion , compressibility , degenerate energy levels , condensed matter physics , phase transition , thermal stability , thermal , materials science , thermodynamics , phase (matter) , crystallography , chemistry , physics , organic chemistry , quantum mechanics
We present the first‐principles investigation ofSc 1 − xTi x F 3( x ≤ 0.375). Controllable thermal expansion ofSc 1 − xTi x F 3is achieved by different Ti contents. The negative thermal expansion (NTE) behavior is weakened gradually with increasing Ti content, which is consistent with experimental measurements. The Jahn–Teller effect plays an important role in the cubic‐to‐rhombohedral phase transition, which stems from the enhanced energy stability when the 3 d orbitals of Ti 3 +cation split into triply degenerate t 2 gand e g sets. The unusual thermal stiffening ofSc 1 − xTi x F 3is found, which is similar to that ofSc 1 − xY x F 3andSc 1 − xAl x F 3but contrary to other NTE materials.