Abstract We present an effective computer simulation method, called 3D object stochastic kinetic modelling framework (3DO-SKMF), to calculate atomic movements in 3D objects including surface segregation and Gibbs–Thomson effect (surface curvature). Objects with any kind of shapes can easily be considered thanks to the flexibility and versatility of the model and code. Accordingly, the model and the computer code can be used in a wide variety of applications: nanoparticles, nanorods, nanotubes, nanopillars, etc. To increase the versatility of the model, it includes stochastic noise in a tuneable manner. This means that if the noise level is zero, the model is completely deterministic (mean-field), whereas by increasing the noise level the result gets closer and closer to that obtained by a kinetic Monte Carlo calculation. This allows us to calculate processes with activation barriers. Besides demonstrating the capabilities of the model, we also reproduce an experimental result showing decomposition of Ag–Cu nanoparticles. Program summary Program title: 3DO-SKMF CPC Library link to program files: http://dx.doi.org/10.17632/776b7txmhv.1 Licensing provisions: CC BY NC 3.0 Programming language: ISO C Nature of problem: Atomistic simulation of nano-objects with free surfaces by calculating occupation probabilities. The model includes surface segregation and Gibbs–Thomson effect (surface curvature). Solution method: Numerical solution of a system of differential equations with taking into account the conservation of matter. The number of equations is equal to the number of lattice sites in a 3D lattice. Additional comments including restrictions and unusual features: The model contains parameters that can be determined from macroscopic measurements, still in the background it follows an atomistic approach. Note that the provided code is written for nanospheres (hollow and solid), nanowires and nanotubes, however objects with any kind of shapes can easily be considered. Due to the flexibility of the code, with minor change of initialization, any 3D object can be simulated. The published code uses the face centred cubic lattice (fcc), its modification for other lattices is, however, straightforward.

中文翻译：

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一种计算具有可调随机性的 3D 对象中原子运动的有效方法 (3DO-SKMF)

摘要 我们提出了一种有效的计算机模拟方法，称为 3D 对象随机动力学建模框架 (3DO-SKMF)，用于计算 3D 对象中的原子运动，包括表面分离和 Gibbs-Thomson 效应（表面曲率）。由于模型和代码的灵活性和多功能性，可以轻松考虑具有任何形状的对象。因此，该模型和计算机代码可用于多种应用：纳米颗粒、纳米棒、纳米管、纳米柱等。为了增加模型的多功能性，它以可调节的方式包含随机噪声。这意味着，如果噪声水平为零，则模型是完全确定性的（平均场），而通过增加噪声水平，结果越来越接近通过动力学蒙特卡罗计算获得的结果。这使我们能够计算具有激活障碍的过程。除了展示模型的功能外，我们还重现了一个实验结果，显示了 Ag-Cu 纳米颗粒的分解。程序概要 程序名称：3DO-SKMF CPC 库程序文件链接：http://dx.doi.org/10.17632/776b7txmhv.1 许可条款：CC BY NC 3.0 编程语言：ISO C 问题性质：nano 的原子模拟-通过计算占用概率来获得具有自由表面的物体。该模型包括表面偏析和 Gibbs-Thomson 效应（表面曲率）。解法：考虑物质守恒的微分方程组的数值解法。方程的数量等于 3D 晶格中晶格点的数量。其他评论，包括限制和不寻常的功能：该模型包含可以从宏观测量中确定的参数，它仍然在背景中遵循原子方法。请注意，提供的代码是为纳米球（空心和实心）、纳米线和纳米管编写的，但是可以轻松考虑具有任何形状的对象。由于代码的灵活性，只需稍加改动初始化，就可以模拟任何 3D 对象。已发布的代码使用面心立方晶格 (fcc)，但是对其他晶格的修改很简单。由于代码的灵活性，只需稍加改动初始化，就可以模拟任何 3D 对象。已发布的代码使用面心立方晶格 (fcc)，但是对其他晶格的修改很简单。由于代码的灵活性，只需稍加改动初始化，就可以模拟任何 3D 对象。已发布的代码使用面心立方晶格 (fcc)，但是对其他晶格的修改很简单。