CAJ | 학술논문

采用蒙特卡洛方法，结合Tight-binding和Lennard-Jones作用势，对Ar原子氛围中初始随机分布的40个Au原子和20个Pd原子体系的凝聚动力学行为进行了研究．Ar原子氛围对合金团簇的形成过程及其形貌尺寸有重要影响，计算表明：不同的Ar原子氛围得到的Au40 Pd20合金原子团簇凝聚结构形貌不同；在降温退火过程中， Ar原子密度大时，得到的Au40 Pd20合金原子团簇结构更加紧凑，且Au40 Pd20合金团簇凝聚相变温度更高；而恒温退火过程中，则发现较高温度时能得到较为紧凑的合金团簇结构，Ar原子密度越大，系统到达平衡的动力学时间更短．模拟结果能为惰性气体冷凝方法中实现合金团簇结构与形貌可控制备提供参考．
채용몽특잡락방법，결합Tight-binding화Lennard-Jones작용세，대Ar원자분위중초시수궤분포적40개Au원자화20개Pd원자체계적응취동역학행위진행료연구．Ar원자분위대합금단족적형성과정급기형모척촌유중요영향，계산표명：불동적Ar원자분위득도적Au40 Pd20합금원자단족응취결구형모불동；재강온퇴화과정중， Ar원자밀도대시，득도적Au40 Pd20합금원자단족결구경가긴주，차Au40 Pd20합금단족응취상변온도경고；이항온퇴화과정중，칙발현교고온도시능득도교위긴주적합금단족결구，Ar원자밀도월대，계통도체평형적동역학시간경단．모의결과능위타성기체냉응방법중실현합금단족결구여형모가공제비제공삼고．
Using the Monte Carlo method combined with tight-binding and Lennard-Jones potential , condensed dynamical behavior of 40 Au atoms and 20 Pd atoms which were distributed with random positions at the begin-ning in inert gas atmosphere has been studied .Calculations show that Ar atoms had a significant effect on the al-loy cluster formation process and morphology size .If the Ar atomic atmosphere is different , Au40 Pd20 alloy clus-ters condensed are of different morphology .In the cooling anneal process , the higher the Ar atomic density is , the more compact the Au 40 Pd20 alloy cluster structure and the higher condensed temperature the Au 40 Pd20 alloy cluster .On the other hand , in the isothermal annealing process , the compact alloy structure can be gained at a higher temperature .It will take less time to reach equilibrium state for the higher Ar atomic density system in the isothermal annealing process .Simulation results supply some good references to realize controllable preparation for the alloy cluster structure and morphology through inert gas condensation method .