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首页> 外文期刊>The Journal of Chemical Physics >Freezing of parallel hard cubes with rounded edges
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Freezing of parallel hard cubes with rounded edges

机译:冻结具有圆角的平行硬立方体

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摘要

The freezing transition in a classical three-dimensional system of rounded hard cubes with fixed, equal orientations is studied by computer simulation and fundamental-measure density functional theory. By switching the rounding parameter s from zero to one, one can smoothly interpolate between cubes with sharp edges and hard spheres. The equilibrium phase diagram of rounded parallel hard cubes is computed as a function of their volume fraction and the rounding parameter s. The second order freezing transition known for oriented cubes at s = 0 is found to be persistent up to s = 0.65. The fluid freezes into a simple-cubic crystal which exhibits a large vacancy concentration. Upon a further increase of s, the continuous freezing is replaced by a first-order transition into either a sheared simple cubic lattice or a deformed face-centered cubic lattice with two possible unit cells: body-centered orthorhombic or base-centered monoclinic. In principle, a system of parallel cubes could be realized in experiments on colloids using advanced synthesis techniques and a combination of external fields.
机译:通过计算机模拟和基本度量密度泛函理论,研究了具有固定,相等方向的圆形硬立方体的经典三维系统中的冻结转变。通过将舍入参数s从零切换为一,可以在具有尖锐边缘和硬球体的立方体之间平滑地插值。圆形平行硬立方体的平衡相图是根据其体积分数和四舍五入参数s计算的。发现在s = 0时定向立方体的二阶冻结转变在s = 0.65之前是持久的。流体冻结成单立方晶体,呈现出很大的空位浓度。随着s的进一步增加,连续冻结被一阶过渡替换为剪切的简单立方晶格或变形的面心立方晶格,并具有两个可能的晶胞:体心斜方晶或基心单斜晶。原则上,可以使用先进的合成技术和外部场的组合,在胶体实验中实现平行立方体系统。

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