论文标题
相关：液体和无定形固体的分析工具
Correlation: An Analyzing Tool for Liquids and for Amorphous Solids
论文作者
论文摘要
近一个世纪以来，由于伯纳尔（Bernalś）尝试了液体结构的分子理论（Bernal [1]），因此相关函数一直是将理论计算与无序材料研究中实验测量进行比较的桥梁。成对分布函数（G（r）），径向分布函数（J（r）），平面角度分布（G（θ））和配位数（NC）已被广泛用于表征无定形和液体材料（WaseDa [2]； Elliott [3]； Elliott [3]； Valladares等人。 [6]）。相关是一种开源软件，旨在分析液体结构和无定形固体。该软件是用户友好的，模块化设计使其易于集成在高通量计算（HTC）中，以以标准化的方式处理大量成分的结构。相关已准备好用于Windows，Linux和Mac。当前，我们支持DMOL3（CAR），CASTEP（单元格），Onetep（DAT）和VASP（POSCAR）结构文件。该代码最多可以处理25,000个原子，因此可以用于分析古典和第一原理模拟。最后，将每个相关函数的输出导出到相应的逗号分隔值文件（CSV），以进一步分析结果。
For almost a century, since Bernalś attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered materials. Pair Distribution Functions (g(r)), Radial Distribution Functions (J(r)), Plane Angle Distributions (g(θ)) and Coordination Numbers (nc) have been widely used to characterize amorphous and liquid materials (Waseda [2]; Elliott [3]; Valladares et al. [4]) and, in particular Bulk Metallic Glasses (Miller and Liaw [5]; Galván-Colín et al. [6]). Correlation is an Open-Source software designed to analyze liquid structures and amorphous solids; the software is user-friendly, the modular design makes it easy to integrate in High-Throughput Computing (HTC) to process structures with a large number of constituents in a standardized fashion. Correlation is ready to be used in Windows,Linux and Mac. Currently, we support DMol3 (CAR), CASTEP (CELL), ONETEP (DAT)and VASP (POSCAR) structure files. The code can handle up to 25,000 atoms, so it can be used to analyze both classical and first-principles simulations. At the end, the output of every single correlation function is exported to the corresponding comma-separated value file (CSV), to further analyze the results.
