Ping PENG
,
Caixing ZHENG
,
Shaochang HAN
,
Zhaohui JIN
,
Rui YANG
,
Zhuangqi HU
材料科学技术（英文）
The interfacial binding covalent bond density (CBD) and the local environmental total bond order (LTBO) of the Ni/Ni3Al interface with different lattice misfits (δ) were calculated by using first-principles discrete variation Xα method. It was found that the effects of lattice misfits on the electronic structures of incoherent Ni/Ni3Al interface were very obvious. On one hand, less than -0.6% negative lattice misfit can promote the binding strength of γ/ interface. On the other hand, the total bonding strength ofγ/ interface decreases with increasing δ. Therefore, the magnitude and sign of lattice misfit must be carefully controlled for balancing the high temperature creep strength of Ni-base single crystal superalloy and the structural stability ofγ/ interface when one designs a new Ni-base single crystal superalloy.
关键词:
γ/ interface
,
null
,
null
,
null
高进云
,
张庆礼
,
胡流森
,
闻军
,
夏上达
,
郭常新
,
殷绍唐
量子电子学报
doi:10.3969/j.issn.1007-5461.2011.02.017
测试了Nd3+:GGG单晶在可见和近红外波段的吸收光谱,并分析指认了它的实验能级,通过从头计算的DV-Xα方法计算得到了它的晶体场参数和旋轨耦合参数.用Nd3+:GGG在77 K和300 K的156个、88个实验能级,拟合了它的自由离子参数和晶体场参数,均方根误差(即拟合精度)σ分别为15.79 cm-1和11.48 cm-1.结果表明晶体场参数的拟合结果和从头计算值符合的很好.最后比较了拟合得到的Nd3+:GGG和已报道Nd3+:YAG的自由离子参数和晶体场参数.
关键词:
晶体
,
Nd3+:GGG
,
DV-Xα方法
,
能级
,
晶体场参数
