Nb掺杂γ-TiAl金属间化合物的电子结构与力学性能

运用基于密度泛函理论的第一性原理方法计算了Nb掺杂γ-TiAl金属间化合物的结构参数、能带结构、电子态密度及弹性常数.结果表明:Nb替代Ti掺杂相比Nb替代Al掺杂的形成能低,Nb在替位掺杂时更倾向于取代Ti原子形成稳定的结构,Nb替代Ti掺杂能够提高γ-TiAl金属间化合物的抵御塑性变形能力、断裂强度和延展性;与Nb替代Ti掺杂相比,Nb替代Al掺杂同样增强γ-TiAl金属间化合物的断裂强度且其增强延展性的效果更好,但抵御塑性变形的能力有所削弱.     

Electronic structure and magnetic properties of(Cu,N)-codoped3C-SiC studied by first-principles calculations

The electronic structures and magnetic properties of the Cu and N codoped 3C-Si C system have been investigated by the first-principles calculation.The results show that the Cu doped Si C system prefers the anti-ferromagnetic(AFM) state.Compared to the Cu doped system,the ionicities of C–Cu and C–Si in Cu and N codoped Si C are respectively enhanced and weakened.Especially,the Cu and N codoped Si C systems favor the ferromagnetic(FM) coupling.The FM interactions can be explained by virtual hopping.However,higher N concentration will weaken the ferromagnetism.In order to keep the FM interaction,the N concentration should be restricted within 9.3% according to our analysis.     

Al-O,C元素添加对FeCo合金薄膜磁性和频率特性的影响

用磁控射频溅射法制备了FeCoAlOC薄膜,研究了Al-O和C元素的添加对FeCo合金薄膜的软磁性和高频特性的影响.随着Al,O,C元素添加量的增加,薄膜微结构发生了由多晶到纳米晶再到非晶状态的转化,软磁性得到提高;薄膜电阻率则由最初的87 μΩ·cm增至900 μΩ·cm,高频特性得到改善: 截止频率最高可达2.9 GHz,低频实部磁导率最高可到达400. 关键词： 纳米晶 非晶 软磁薄膜     

条形畴结构的FeCoAlON薄膜磁性的研究

用磁控射频溅射法制备了FeCoAlON薄膜, 研究了Al-O和N元素的添加对FeCo合金薄膜的软磁性的影响. 研究结果表明: 随着Al, O, N元素添加量的增加, 薄膜微结构从多晶转化到纳米晶再转化到非晶态, 薄膜表现为软磁性; 在N的含量较高时, 薄膜呈现条形畴结构, 本文对条形畴结构出现的机理和条件作了详细讨论, 并发现具有条形畴结构的薄膜的磁导率频率特性具有多峰共振的特点. 关键词： 铁钴基合金 薄膜 条形畴     

衬底层对Fe65Co35合金薄膜结构与磁性的影响

采用磁控溅射法制备了具有不同衬底层(Cu, Co和Ni₈₀Fe₂₀)的FeFe₆₅Co₃₅双层合金薄膜.研究了不同衬底材料以及NiFe衬底层厚度对FeCo合金薄膜结构与磁性的影响.研究结果表明:衬底层的引入可以增加薄膜的面内单轴各向异性,且薄膜的软磁性能显著提升,获得良好软磁性的原因归结为晶粒的细化、层间的偶极相互作用以及表面粗糙度的降低,并且对于相同厚度的不同衬底层, NiFe衬底层对FeCo薄膜软磁性能的提升最为明显;通过改变NiFe衬底层厚度,实现了对薄膜各向异性的调控, NiFe/FeCo表现出良好的高频响应和低的阻尼系数,同时较小的薄膜厚度能够减小涡流损耗,因此,促进了其在高频微波磁性器件方面的应用.     

Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations

Flexoelectric effect, referring to the strain gradient induced polarization, widely exists in dielectric materials, but its molecular dynamics has not been studied so much so far. In this work, the radial distribution function of BaTiO₃ and the phase transition temperatures have been investigated, and the results show that the core-shell potential model is effective and the structure of BaTiO₃ is stable in a temperature range of 10 K-150 K. Molecular dynamics simulated hysteresis loops of BaTiO₃ show that anisotropy can play an important role in the coercive field. Based on the rational simulation process, the effects of cantilever beam bent angle and fixed length on the polarization are analyzed. It is found that the small bent angle of the curved cantilever beam can give a proportional relationship with a fixed end length and a non-linear relationship is presented when the bent angle is much larger. The prediction of flexoelectric coefficient in BaTiO₃ is 18.5 nC/m. This work provides a computational framework for the study of flexoelectric effect by using molecular dynamics.