Mladek Bianca M, Gottwald Dieter, Kahl Gerhard, Neumann Martin, Likos Christos N
Center for Computational Materials Science and Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien, Austria.
Phys Rev Lett. 2006 Feb 3;96(4):045701. doi: 10.1103/PhysRevLett.96.045701. Epub 2006 Jan 30.
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters consist of fully overlapping particles and arise without the existence of attractive forces. The number of particles participating in a cluster scales linearly with density, therefore the crystals feature density-independent lattice constants. Clustering is accompanied by polymorphic bcc-fcc transitions, with fcc being the stable phase at high densities.
我们展示了密度泛函理论和计算机模拟的结果，这些结果明确预测了一大类超软模型系统会发生一级冻结转变，形成团簇晶体。这些团簇由完全重叠的粒子组成，且在不存在吸引力的情况下出现。参与一个团簇的粒子数量与密度呈线性比例关系，因此这些晶体具有与密度无关的晶格常数。团簇化伴随着体心立方 - 面心立方多晶型转变，面心立方在高密度下是稳定相。
