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首页> 外文期刊>Philosophical Magazine Letters >Molecular dynamics calculations of melting and fragmentation of Ar and Ag clusters
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Molecular dynamics calculations of melting and fragmentation of Ar and Ag clusters

机译：Ar和Ag团簇熔化和断裂的分子动力学计算

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摘要

Melting and fragmentation, due to collisional dissociation, of Ar and Ag clusters containing from 30 to 500 atoms have been studied with an isothermal molecular dynamics simulation method using classical forces. In the case of melting it has been found for both elements that a temperature increase leads to a continuous transition from a softening of the bonds to fragmentation. This behaviour is atypical and an approximate scaling of the temperature exists which converts the melting behaviour from that of Ar to that of Ag. On the contrary, in the case of collisional dissociation a perceptible fragmentation yield is observed in Ar whereas in Ag the input energy leads only to an increase of the translational energy and to rigid motions.
机译：利用等温分子动力学模拟方法，利用经典力研究了由于碰撞解离而形成的含有30至500个原子的Ar和Ag团簇的熔化和断裂。在熔化的情况下，已经发现对于两种元素，温度升高导致从键的软化到断裂的连续转变。这种行为是非典型的，并且存在温度的近似标度，其将熔化行为从Ar转变为Ag。相反，在碰撞解离的情况下，在Ar中观察到明显的碎裂产率，而在Ag中，输入能量仅导致平移能量的增加和刚性运动。

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