模拟退火算法的并行实现及其应用

利用高性能并行超级计算机系统THNPSC-1成功地实现了模拟退火算法的并行运算,并将其应用于会聚束电子衍射、俄歇电子能谱等实验数据的分析中,取得了以往实验数据分析方法无法获得的定量数据.整个模拟退火计算程序是一个独立的模块,具有良好的可移植性,适用于任何多变量函数的最优化问题. 关键词： 最优化 会聚束电子衍射 俄歇电子能谱     

Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Atomistic characterization of chemical element distribution is crucial to understanding the role of alloying elements for strengthening mechanism of superalloy. In the present work, the site preferences of two alloying elements X -Y in γ-Ni of Ni-based superalloy are systematically studied using first-principles calculations with and without spin-polarization. The doping elements X and Y are chosen from the 27 kinds of 3 d, 4 d, 5 d group transition metals(Sc, Ti, V, Cr, Mn, Fe, Co,Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, Pt, Au) and Al. We find that the spin-polarized calculations for Re-Re, Re-Ru, Re-Cr, Ru-Cr show a strong chemical binding affinity between the solute elements and are more consistent with the experimental results. The binding energies of pairs between the 28 elements have an obvious periodicity and are closely related the electronic configuration of the elements. When the d-electrons of the element are close to the half full-shell state, two alloying elements possess attractive binding energies, reflecting the effect of the Hund's rule. The combinations of early transition metals(Sc, Ti, V, Y, Zr, Nb, Hf, Ta) have a repulsive interaction in γ-Ni. These results offer insights into the role of alloying elements for strengthening mechanism of superalloy.