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基于FS型原子镶嵌势(EAM势)用分子动力学模拟了金属多晶薄膜的原子沉积生长过程,通过预设恒定应变在薄膜生长过程中引入了单轴压应力,模拟研究了应力对呈丝织构的多晶薄膜中晶粒沿丝轴旋转取向择优的影响.模拟结果表明,在固定压应变条件下,最密排方向偏离压应力轴的晶粒较为优先生长发展;在生长过程中,取向择优的晶粒从沉积表面开始逐渐扩张吞并相邻晶粒.模拟结果还显示,这种生长织构的发展随沉积膜厚增加有显著的临界特征;在织构发展过程中被吞并的晶粒局部出现孪晶,继而转换为择优生长晶粒的结构;在被吞并的晶粒最终消失处将会留下失配位错.
Based on the FS-type in-situ potentials (EAM potentials), the atomic-deposition growth of metallic polycrystalline thin films was modeled by molecular dynamics. Uniaxial compressive stress was introduced into the films by the preset constant strain. The results show that under the condition of fixed compressive strain, the grains with the most close-packed direction deviating from the compressive stress axis are preferentially grown. In the process of growth, The preferred orientation grains gradually expand from the deposition surface to swallow adjacent grains. The simulation results also show that the growth of this growth texture has significant critical characteristics as the deposition film thickness increases; the crystals that are swallowed during texture development The twins appear locally in the grains and are then converted to structures that preferentially grow the grains; mismatch dislocations will be left at the eventual disappearance of the swallowed grains.