Ni原子相互作用势能及物理性能解析分析

Ni-atom potential energy of interaction and physical properties

从价键理论与单原子状态理论出发,对面心立方Ni电子结构（3dn）2.69（3dc）5.24（3dm）0.66（4sc）0.25 （4sf）1.16进行了研究.根据修正后的铁磁金属晶格系数,通过对Brillouin函数泰勒级数展开及取五阶近似推导出磁电子数密度随温度变化的代数解析式,并画出了曲线图,得到的变化趋势是磁电子数密度随温度的升高而逐渐降低.此外求解了磁电子数密度随温度变化的代数解析式的一阶导数,并从一阶导数变化趋势印证磁电子数密度随温度的升高而逐渐降低这一规律.运用Ni磁性线热膨胀系数公式,计算了温度在0～600 K过程中,线热膨胀系数随温度的变化规律,得到磁性线热膨胀系数在整个变化过程中变化并不大,数量级为10-6.最后得出取五阶近似得到的磁电子数密度函数、磁性线热膨胀系数函数表达式有普遍实用性.

This article studies the electronic structure of face-centered cubic Ni （3dn）2.69 （3dc）5.24 （3dm）0.66 （4sc）0.25（4sf） 1.16,according to the valence bond theory and single atomic state theory.Starting from the corrected ferromagnetic metal lattice coefficient,the analytic expression of the magnetic electron number density with the change of temperature is obtained by using the five order approximation of the unfolded Taylor＇s series of Brillouin function,deriving the algebra analytic of magnetic electron number density varies with temperature,and drawing the graph.It testifies that magnetic electron number density decreases gradually with the rise of temperature.Besides,the first derivative series of function that shows the rule of the change of magnetic electron number density in different temperatures is elicited which has the same results with the curve.Using the formula of magnetic line thermal expansion coefficient for Ni,the temperature change law of coefficient of line thermal expansion between 0 ～ 600 K is gained.The result shows that magnetic line thermal expansion coefficient has no big change with the magnitudes of 10-6.At last,we have a conclusion that it has a common application to expression of magnetic electron number density and magnetic line thermal expansion coefficient.