Prakash A, Hummel M, Schmauder S, Bitzek E
Department of Materials Science and Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 91058 Erlangen, Germany.
Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, Germany.
MethodsX. 2016 Mar 10;3:219-30. doi: 10.1016/j.mex.2016.03.002. eCollection 2016.
Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. To this end, we propose a new method and software tool called nano sculpt with the following features:•The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume.•The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations.•The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data.
原子模拟如今在材料变形与失效研究中已变得司空见惯。近年来计算能力的提升使得对数十亿甚至数万亿个原子进行大规模模拟成为可能。然而，迄今为止的大多数模拟仍采用准二维几何结构或相当简单的三维设置。尽管通常需要对这种定义明确的结构进行对照研究，以便从原子模拟中获取定量信息，但对于侧重于例如机制识别的定性研究而言，研究人员将极大地受益于一种有助于实现更真实构型的方法。理想情况是对实验观察到的结构进行一对一重建。为此，我们提出了一种名为纳米雕刻的新方法和软件工具，其具有以下特点：
该方法允许从任意形状的三维封闭体积轻松生成用于原子模拟的样本。
该工具可用于从人工几何结构构建原子样本，包括CAD几何结构以及从非原子模拟的其他模拟方法获得的结构。
该工具能够通过例如显微照片数字化或使用断层扫描数据来生成基于实验信息的原子样本。
