Hui LI
,
sJianting GUQ
,
Wanhui LAI
,
Shuhe WANG
材料科学技术（英）
There are many Zr particles in as-cast NiAl-33.5Cr-0.5Zr (at. pct) alloy, which usually exist at the edge of eutectic of beta -NiAl and cx-Cr. After air and furnace cooling solution treatments, far 1400 degreesC, 2 h and 1450 degreesC, 1 h, pure Zr phase remains in the furnace cooling (F.C.) state alloys and Ni2AlZr phase forms in the air cooling (A.C.) state alloys. During solution treatment at 1450 degreesC, bulk and "fish bone" shape Zr-rich phases form respectively in F.C. and A.C. state alloys. A 'river' shape Ni2AlZr phase forms after 1450 C for 1h F.C. and 850 degreesC for 12 h, F.C.. The alloy has less pure Zr and Ni2AlZr phase after 1400 degreesC with both air and furnace cooling followed by 850 C and 950 C for 12 h, F.C. aging treatments, respectively. Additionally, there is a ternary eutectic of NiAlZr and a phase enriched Zr and Cr forms at the edge of the eutectic of beta -NiAl and alpha -Cr in the alloy treated at 1400 degreesC, 2 h, F.C. and 950 degreesC, 12 h, F.C.
关键词:
姜威
,
刘廷禹
,
孙颖
,
孙羽
人工晶体学报
基于密度泛函理论平面波赝势法对LaBr3晶体本征点缺陷进行了系统研究.通过第一性原理和热动力学方法,计算得到了不同温度及溴分压下LaBr3晶体中本征点缺陷的缺陷形成能,并讨论了不同环境条件下本征点缺陷的形成能随费米能级的变化关系.计算结果表明,当费米能级位于导带底附近时,LaBr3晶体中的主要点缺陷为Lai…能级位于价带顶附近时,LaBr3晶体中主要的点缺陷为Vlao…VBr在高温/低溴分压相对稳定,Vla在低温/高溴分压更稳定.本文还做出了最稳定点缺陷随温度、溴分压及费米能级变化的三维空间分布图,清晰地呈现了不同条件下,该晶体最可能出现的点缺陷类型,从而为调控晶体的点缺陷改善晶体光学性能提供参考.
关键词:
LaBr3晶体
,
密度泛函理论
,
点缺陷
,
热力学
