具有圆边的平行硬立方体的冷冻
Freezing of parallel hard cubes with rounded edges
摘要：
利用计算机模拟和基本测度密度泛函理论研究了具有圆形边缘的平行硬立方体的经典三维系统的冻结相变。通过将舍入参数s从0切换到1，可以在具有尖锐边缘的立方体和硬球体之间平滑地插值。计算了圆形平行硬立方体的平衡相图，并将其作为体积分数和圆形参数s的函数。二阶冻结转变已知的定向立方体在S = 0被发现是持久的S = 0.65。流体冻结成一个简单的立方晶体，表现出大的空位浓度。当s进一步增加时，连续的冻结被一阶转变所取代，转变为剪切的简单立方晶格或变形的面心立方晶格，其中有两种可能的晶胞：体心斜方晶系或基心单斜晶系。原则上，平行立方体系统可以在胶体实验中使用先进的合成技术和外部场的组合来实现。
英文摘要：
The freezing transition in a classical three-dimensional system of parallel hard cubes with rounded edges 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
