稀土金属间化合物RFe2Zn20-xInx的结构属性研究

RFe₂Zn₂₀（R代表稀土元素）型稀土金属间化合物因其低稀土含量和良好的铁磁性,已成为铁磁材料的研究热点之一.添加第四组元对该系列化合物的晶体结构和材料性能会产生一定影响.利用晶格反演方法获得了一系列有效的原子间相互作用势,对三元RFe₂Zn₂₀和四元RFe₂Zn_20-xIn_x化合物进行原子级模拟计算.研究表明,随着稀土元素原子量的增加,三元体系的晶格参数和体积呈线性下降,第四组元引入与否对该线性关系无直接影响.第四组元In替代Zn时,择优占据16c晶位,占满16c后选择占据96g晶位,始终不占据48f晶位.择优占位的结论符合实验观测,并与晶格反演势分析的结果一致. 关键词： 原子间相互作用势 择优占位 晶体结构     

Ni75Cr25-xAlx合金中L12相和D022相形核孕育期的微观相场模拟

基于微观相场动力学模型,运用原子图像、平均长程序参数和平均成分偏离序参数,研究了Al浓度对Ni₇₅Cr_25-xAl_x合金中L1₂相和D0₂₂相形核孕育期的影响以及孕育期与沉淀相析出顺序之间的关系.结果表明,L1₂相和D0₂₂相的形核孕育期不仅与Al浓度有关,而且与两相析出的先后顺序密切相关.当Al浓度小于7.5%时,先析出相为D0₂₂相,随着Al浓度的增大,D0₂₂相形核孕育期延长,后析出的L1₂相的形核孕育期也延长,L1₂相的原子簇?聚?速度加快;当Al浓度大于7.5%时,先析出相为L1₂相,随着Al浓度的增大,L1₂相的形核孕育期缩短,后析出的D0₂₂相形核孕育期也缩短.当Al浓度为7.5%时,L1₂相和D0₂₂相几乎同时析出,两者的孕育期没有明显的差别. 关键词： 形核孕育期 序参数 沉淀 微观相场模拟     

Nd1-xSrxMnO3中掺杂浓度对电脉冲诱导电阻转变效应的影响

采用两线测量模式对固相烧结方法制备的Nd_1-xA_xMnO₃ (A= Ba, Ca, Sr,x= 0-0.9) 陶瓷样品电脉冲诱导电阻转变(EPIR)效应和I-V特性进行了测量. 结果表明, 与Nd_0.7Sr_0.3MnO₃一样, 相同浓度掺杂的Nd_0.7Ba_0.3MnO₃和Nd_0.7Ca_0.3MnO₃ 样品也能诱发稳定的室温EPIR效应. 进一步对Nd_1-xSr_xMnO₃系列样品的EPIR研究表明, 这种界面相关的EPIR效应与样品中电子或空穴掺杂浓度密切相关, 在半掺杂 (x= 0.5)附近, 样品与电极接触界面能诱发稳定的EPIR效应. 然而, 随掺杂浓度的进一步增大或降低, EPIR效应逐渐出现减弱、不明显到完全消失的过程. 产生这种现象的原因可能与锰氧化物中由于掺杂浓度差异所导致的界面缺陷在不同极性脉冲激励下重新分布而产生的内电场强弱有关.     

Mg掺杂对Li(Co,Al)O2电子结构影响的第一原理研究

基于密度泛函理论的第一原理赝势法，研究了Mg在Li(Co，Al)O2中掺杂前后的电子结构的变化.通过能带和态密度的分析,发现Mg掺杂后在价带中引入了电子空穴，同时价带展宽，这两个电子结构的显著变化是引起Li(Co，Al)O2导电率提高的主要机理.通过对Co3d电子态密度的分析发现，在二价Mg掺杂后，Li(Co，Al)O2中的Co价态升高，介于Co3+和Co4+之间.从能带计算出发，进一步定量给出了Co和O的平均价态的变化. 关键词： Li(Co Al)O2 电子结构 第一原理 电导     

Fe掺杂量对双层复合结构BaTi1-zFezO3+δ-Tb1-xDyxFe2-y中磁电耦合的影响

采用溶胶凝胶方法制备了Fe掺杂钛酸钡多晶系列陶瓷BaTi_1-zFe_zO_3+δ(0.005≤z≤0.02) (BTFO).X射线衍射实验显示,所制备的BTFO的结构仍然为四方相钙钛矿.差热分析表明,该BTFO样品的铁电-顺电转变温度及相变潜热随掺杂量z的增加而下降.将该BTFO极化后与Tb_1-xDy_xF 关键词： 磁电耦合 掺杂效应 掺杂钛酸钡     

离子液体合成方法中氟离子浓度对 NaYF4∶Yb3+,Er3+形貌、晶相及发光性质的影响

以离子液体作为溶剂合成了立方相、混相和六角相的水溶性NaYF₄∶20%Yb³⁺,2%Er³⁺上转换发光纳米粒子,用扫描电镜(SEM)、X射线粉末衍射(XRD)、发光光谱测量等手段对水溶性纳米粒子进行了形貌、晶相和发光性质表征。结果表明,高的氟离子浓度对六角相NaYF₄的形成有促进作用,其中六角相的产物表现出良好的发光性质和水溶性。     

Site preference and thermodynamic properties of R3Ni13-xCoxB2（R=Y,Nd and Sm）

This paper investigates the structural stability of intermetallics R3Ni13-xCoxB2(R=Y,Nd and Sm) with Nd 3 Ni 13 B 2-type structure and the site preferences of the transition element Co by using a series of interatomic pair potentials.The space group remains unchanged upon substitution of Co for Ni in R3Ni13-xCoxB2 and the calculated lattice constants are found to agree with reports in literatures.The calculated cohesive energy curves show that Co atoms substitute for Ni with a strong preference for the 3g sites and the order of site preference is 3g,4h and 6i.Moreover,the total and partial phonon densities of states are first evaluated for the R 3 Ni 13 B 2 compounds with the hexagonal Nd 3 Ni 13 B 2-type structure.     

Dynamic scaling behaviour of late-stage phase separation in Ni75AlxV25-x alloys

The dynamic scaling behaviour of late-stage phase separation and coarsening mechanisms of L12 and D022 in Ni75AlxV25-x （3 ≤ x ≤ 10, at.%） alloys are studied using the microscopic phase-field dynamic model. The microelaso ticity field is incorporated into the diffusion dynamic model. The results show the morphology and coarsening dynamics being greatly changed by the elastic interactions among different precipitates, the particles aligning along the dominant directions, the average domain size （ADS） of L12 and D022 deviating from the exponent of temporal power-law, and the growth slowing down due to the increasing of elastic interactions. The dynamic scaling regime of late-stage coarsening of the precipitates is attained. Thus the scaling behaviour of structure function is also applicable for elastic interaction systems. It is also found that the variations of ADS and scaling function depend on the volume fraction of precipitates.     

Energy studies of precipitation sequence in Ni_(75)Al_(10)Cr_(15) alloy based on the phase field theory

Based on the phase field theory, the phase precipitation sequence of Ni75Al10Cr15 alloy and the free energy of each phase were studied. Moreover, the interatomic potentials of L10 phase, L12 phase and DO22 phase changing with temperature and concentrations were computed through utilizing the interatomic potentials equations induced by Khachaturyan’s relational equations between the interatomic potentials and the long-range order (LRO) parameters. Results match preceding work and demonstrate that the phase p...     

The influence of Al substitution on the phase transitions and magnetocaloric effect in Ni43Mn46Sn11−xAlx alloys

The effects of Al substitution on the phase transitions and magnetocaloric effect of Ni₄₃Mn₄₆Sn_11−xAl_x (x=0-2) ferromagnetic shape memory alloys were investigated by X-ray diffraction and magnetization measurements. With the increase of Al content, the cell volume decreases due to the smaller radius of Al, and the martensitic transformation temperature increases rapidly, while the Curie temperature of austenitic phase shows a small increase. A large positive and a negative magnetic entropy change were observed near the first-order martensitic transition and the second-order magnetic transition, respectively. The magnetic entropy changes, hysteresis behavior, and refrigerant capacity near the two transitions are compared.