Publication Date:
2015-06-20
Description:
We present the first-principles investigation of ( x ≤ 0.375). Controllable thermal expansion of is 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 cation split into triply degenerate and sets. The unusual thermal stiffening of is found, which is similar to that of and but contrary to other NTE materials.
Print ISSN:
0002-7820
Electronic ISSN:
1551-2916
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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