Atomic scale mechanism of the transformation of γ-alumina to θ-alumina -: art. no. 235501

被引：50
|
作者：
Cai, SH [1 ]
Rashkeev, SN
Pantelides, ST
Sohlberg, K
机构：
[1] Xiamen Univ, Dept Phys, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China
[2] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA
[3] Vanderbilt Univ, Dept Phys, Nashville, TN 37235 USA
[4] Oak Ridge Natl Lab, Div Solid State, Oak Ridge, TN 37831 USA
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 23期
关键词：
D O I：
10.1103/PhysRevLett.89.235501
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
gamma-alumina is known to transform to theta-alumina and finally to alpha-alumina upon thermal treatment with a catastrophic loss of porosity and catalytic activity. First-principles calculations were performed to investigate the atomic scale mechanism of the gamma- to theta-alumina transformation. The transformation pathways between the two different forms have been mapped out and identified as a sequence of Al cation migrations. Different possible Al migration paths may be responsible for the experimentally observed formation of domains and twins in theta-alumina. The estimated temperature dependence of the conversion rate is in excellent agreement with the experimental transformation temperature.
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页数：4
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