【摘要】 用分子动力学方法并结合模拟退火的算法,采用GEAM势研究了总数为19的CoNi合金团簇的基态和非基态结构,并以此为基础给系统升温,研究了团簇的热力学特性。研究发现,无论合金比例如何,基态结构都是双正二十面体结构,且基态能量随Co原子个数的增加而增加。此外,还研究了合金团簇的相变规律,发现无论纯金属还是合金,都存在预熔现象,熔化时随着合金中Ni原子个数的增加,熔化温度有下降的趋势。更多还原

【Abstract】 In this paper,a total number of 19 clusters of CoNi’s alloy ground state and non-ground-state structures were studied with GEAM by using molecular dynamics method combined with simulated annealing algorithms.In this premise,some thermodynamic properties of clusters were studied by warming up the system.Through this study we found that the ground state structure of the alloy is double icosahedral structure,regardless of the proportion of the alloy,and the ground state energy increases with the rising of the number of Co atoms.In the mean time we studied the alloy clusters’ phase-change properties and found that pure metal and alloy both have pre-melting phenomenon,and the melting temperatures tend to drop with the increasing of Ni atom number when the alloy melts.更多还原