Atomic-Scale Calculation of the Energy for the Cu/Ni Interface

作者：Zhang, Jian-Min^*; Xin, Hong; Zhang, Yan; Xu, Ke-Wei

来源：Journal of Physical Chemistry C, 2009, 113(28): 12272-12276.

DOI：10.1021/jp810380d

• TWIST GRAIN-BOUNDARY
• ULTRATHIN FILMS
• STRAIN-ENERGY
• PHASE-STABILITY
• SURFACE-ENERGY
• NOBLE-METALS
• METHOD MODEL
• FCC METALS
• BCC METALS
• GROWTH

The energies of the (001)Cu/(111)Ni, (011)Cu/(111)Ni, and (111)Cu/(111)Ni twist boundaries have been calculated with MAEAM. The results show that the interface energies corresponding to (111)Cu/(111)Ni, (001)Cu/(111)Ni, and (011)Cu/(111)Ni increase successively and the lowest energy corresponding to twist angle theta = 16.10, 2,33, and 24.07 degrees for (111)Cu/(111)Ni, (001)Cu/(111)Ni, and (011)Cu/(111)Ni is 552.7, 761.9, and 1412.7 mJ/m(2), respectively, Considering minimization of interface energy, we can conclude that the Cu films deposited on (111)Ni substrate are preferred in a (111) orientation, especially at twist angle theta = 16.10 degrees.

• 出版日期2009-7-16
• 单位陕西师范大学; 西安交通大学; 西安建筑科技大学