金属元素掺杂α-Fe(N)体系的电子结构及力学性能的第一性原理计算

基于第一性原理研究 M(M =Ti,V,Cr,Mn,Co和Ni)掺杂α-Fe(N)的结合能、电子结构及力学性能。计算结果表明,Ti和V优先占据晶胞的顶角位置,Cr和Mn优先占据晶胞的体心位置,Co和Ni与N不相邻时结构最稳定。Ti与V的掺杂加强了晶胞的稳定性,Cr, Mn与Ni的掺杂削弱了晶胞的稳定性,Co的掺杂不影响晶胞的稳定性。这些过渡金属在α-Fe晶胞中均存在金属键和离子键的共同作用,成键轨道主要来自 M 3d, Fe4s3p3d与N2p。与纯α-Fe体系相比,掺杂体系刚性均变强,经计算可得α-Fe(N)-V体系的弹性模量 E 、剪切模量 G 和体积模量 B 均为最大值,即掺杂V可显著提高材料的力学性能,V是最有效的固氮元素,与高氮钢冶炼的实验结果相吻合。     

Sm2O3对Ba0.5Sr0.5Co0.75Fe0.25O3-δ体系电子结构及氧空位影响的理论研究

采用第一性原理对掺杂Sm2O3的Ba0.5Sr0.5Co0.75Fe0.25O3-δ体系的电子结构和空位形成能进行了研究。研究结果表明,Co和Sm的态密度在费米能级附近有较大的态,而Fe则很小,这使得Co和Sm离子易于变价,而Fe离子的化合价则基本保持不变。空位形成能随空位数的增多而增大,Sm的掺杂有利于氧空位的形成,且CoVFe比CoVCo型氧空位形成能稍大,这些源于体系的电子结构和局域几何结构。     

High-temperature thermal properties of yttria fully stabilized zirconia ceramics

In this study,the dependences of yttria content,porosity and grain size on the thermal properties of Y2O3 stabilized ZrO2 (YSZ) ceramics were investigated.YSZ ceramics were synthesized by the solid state reaction method.The phase,microstructure and thermal properties of YSZ ceramics were characterized by X-ray diffraction (XRD),scanning electron microscopy (SEM),differential scanning calorimetry (DSC) and laser-flash apparatus (LFA),respectively.The results indicated that the specific heat capacity of YSZ increased with the increase of temperature and decreased with the increase of yttria content.As the temperature increased,the thermal diffusivity and conductivity of YSZ ceramics were decreased,whereas their variations for 16YSZ,18YSZ and 20YSZ were much less pronounced than those for 12YSZ and 14YSZ.At a given temperature,the thermal conductivity of YSZ was opposite to yttria content.The thermal conductivity of YSZ ceramics almost linearly decreased with the increase of porosity.In addition,the grain size also had a great influence on the thermal conductivity.