Site Occupation Reversal in the C14 Laves Phase Nb(Cr1-<i>x</i>Co<i>x</i>)<sub>2</sub>
作者:Alexander Kerkau、Daniel Grüner、Alim Ormeci、Yurii Prots、Horst Borrmann、Walter Schnelle、Ewald Bischoff、Yurii Grin、Guido Kreiner
DOI:10.1002/zaac.200801411
日期:2009.4
The C14 phase Nb(Cr1-xCox)(2) forms within a broad homogencity range of 0.127(3) <= x <= 0.937(8) at 1100 degrees C. The distribution of chromium and cobalt atoms on the crystallographic positions 2a and 6h has been studied by a single crystal structure analysis and a statistical mechanics approach using energies from firs-principles full potential electronic structure calculations. For the first time
C14 相 Nb(Cr1-xCox)(2) 在 0.127(3) <= x <= 0.937(8) 的广泛同质性范围内在 1100 摄氏度形成。铬和钴原子在晶体位置 2a 和6h 已经通过单晶结构分析和统计力学方法使用来自第一原理全势电子结构计算的能量进行了研究。第一次观察到优先占用 2a 站点的少数部分。计算支持优先场地占用,反转接近相等的铬和钴含量