Ti3(ZnxAl1-x)C2固溶体热学、电学和力学性质的理论研究

采用第一性原理的密度泛函理论平面波赝势法, 通过投影缀加波(PAW)和广义梯度近似(GGA)系统地研究了Ti₃(Zn_xAl_1-x)C₂的结构、能量、声子性质、电子性质和弹性性质。对MAX相Ti₃AlC₂晶体中A位置的Al元素用Zn元素进行替换掺杂,构建出Ti₃(Zn_xAl_1-x)C₂(x=0,0.25,0.5,0.75,1)固溶体结构模型。计算分析表明:在所研究的掺杂浓度范围内Ti₃(Zn_xAl_1-x)C₂均是热力学、动力学和力学稳定的脆性材料;此外,Ti₃(Zn_xAl_1-x)C₂(x=0,0.25,0.5,0.75,1)均呈现金属性,在费米能级处的电子态密度主要贡献来自Ti-3d态,同时具有离子键、共价键和金属键的综合性质。随着Zn原子掺杂浓度的增加,在一定程度上其导电性和塑性均增强。     

12C6+离子束诱变水稻籽粒Cd低积累突变体的研究

筛选低Cd积累水稻品种是控制稻米Cd含量的最直接有效的办法之一。本研究对重离子辐照的中籼9311（Oryza sativa L）后代,利用石墨炉原子吸收光谱法检测,对曝露在不同Cd含量（含Cd量为19.8 mg·kg-1镉池和含Cd量为2.721 mg·kg-1的污染农田）中进行M2代Cd低吸收突变单株筛选,研究重离子辐照水稻籽粒Cd吸收的突变率以及比较不同Cd含量曝露下的筛选效率。结果显示:重离子辐照可以诱发水稻籽粒Cd积累量的变异,其突变频率为3:398%±0:009（P<0:05）;初筛获得78株籽粒较WT Cd吸收差异显著的突变体,进一步对其种植,分析M3代籽粒Cd含量。结果表明,重离子辐照诱变水稻突变体突变率高,遗传稳定,高Cd含量曝露下筛选效率更高,突变体水稻籽粒中Cd的积累存在着明显的差异,产生Cd积累差异的基因型丰富;相关性分析表明,M2代和M3代糙米中Cd含量存在显著相关性r=0:8210（P<0:01）,M3代获得23株遗传性良好且Cd含量差异显著的突变体水稻,其中Cd含量低于国家标准0.2 mg·kg-1突变体3株。表明筛选出的水稻突变体,在吸收转运Cd的过程中,存在差异且能稳定遗传,可供进一步研究培育籽粒Cd低积累的水稻品种。Screening low-cadmium rice cultivar is the most directly and effective way to control cadmium content in rice grain. We screened low-cadmium rice mutant of M2 generation exposed in different Cd concentration (the pool contaminated with 19.8 mg Cd·kg-1 and the paddy field contaminated with 2.721 mg Cd·kg-1) from rice mutants(9311, Oryza sativa L) induced by 12C6+ ion beam, and explored the mutation rate of 12C6+ ion beam irradiation and the screening efficiency of different Cd concentration exposed, all of the detections were carried out by Graphite Furnace Atomic Absorption Spectrum(GFAAS). The results showed that the mutation rate is 3:398%±0:009(P<0:05) and high Cd concentration exposed has more efficiency in screening low-Cd rice mutant. Correlation analysis show significant correlation of Cd in rice grain between M2 and M3 generations, r=0:8210(P<0:01); We obtained 23 mutant strains with significant Cd concentration difference and they had a great genetic stability. Among them, three strains' Cd concentrations were lower than the national standard (0.2 mg·kg-1). They can used for further study on cultivating new rice varieties of low Cd accumulation in rice gain.     

(Ti1-xNbx)5AlC4(x=0.4, 0.75, 1)固溶体系的第一性原理研究

采用第一性原理计算，通过投影缀加波(PAW)和广义梯度近似(GGA)研究三元层状化合物(MAX) Ti₅AlC₄中Nb多比例掺杂M位元素.通过计算该固溶体系的声子谱、生成焓和弹性常数，讨论了(Ti_1-xNb_x)₅AlC₄固溶体系的稳定性，得到了三种稳定的结构：(Ti_0.6Nb_0.4)₅AlC₄、(Ti_0.25Nb_0.75)₅AlC₄和Nb₅AlC₄,即(Ti_1-xNb_x)₅AlC₄(x=0.4, 0.75, 1)固溶体系.Bader电荷、局域电荷密度、态密度表明该固溶体系呈现出金属特性，且电导率随着掺杂比例的增大，电荷不断转移，电导率增强.通过计算不同掺...