PowerMEIS 3: A versatile tool for simulating ion and electron scattering

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-04-28 DOI:10.1016/j.cpc.2025.109639

G.G. Marmitt , I. Alencar , H. Trombini , F.F. Selau , B. Konrad , P.L. Grande

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引用次数: 0

Abstract

The aggressive roadmap for nanotechnology is driving the development of characterization techniques capable of providing nanometric resolution while preserving structural and chemical information for increasingly complex samples. Ion and electron scattering have emerged as powerful methodologies to meet these demands. However, due to the sophistication of modern samples, data interpretation heavily relies on advanced simulations. In this context, we have developed the PowerMEIS 3 computer program, a versatile Monte Carlo tool for simulating the scattering spectra of ions and electrons. This program has been rewritten from its previous versions and incorporates several new features. A detailed description of its implementation is provided after introducing the necessary physical principles. The program's wide range of applications is illustrated through several examples, including Medium Energy Ion Scattering, Rutherford Backscattering Spectrometry, molecular ion scattering, Nuclear Reaction Profiling, and Reflection Electron Energy Loss Spectroscopy. In particular, we demonstrate three distinct strategies for calculating the path integral: the Single Scattering, Connected Trajectory, and Direct Trajectory approaches, all based on a voxel representation of the target sample. Additionally, we compare the performance of PowerMEIS 3 program to other established programs, such as TRBS and SIMNRA. The Connected Trajectory approach is a novel feature in scattering simulations and significantly reduces the simulation time for Multiple Scattering calculations. Moreover, it enables simulations of nanostructures at any incidence angle, a capability not supported by other programs. The program also offers the option to run simulations remotely on a server hosted at Universidade Federal do Rio Grande do Sul (UFRGS). Finally, we discuss the limitations of the Connected Trajectory approach at lower energies, primarily due to the time reversal approximation employed, and highlight possibilities for further development.

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PowerMEIS 3：一个多功能的模拟离子和电子散射的工具

积极的纳米技术路线图正在推动表征技术的发展，能够提供纳米分辨率，同时为日益复杂的样品保留结构和化学信息。离子和电子散射已经成为满足这些需求的有力方法。然而，由于现代样本的复杂性，数据解释严重依赖于先进的模拟。在此背景下，我们开发了PowerMEIS 3计算机程序，这是一个多功能的蒙特卡罗工具，用于模拟离子和电子的散射光谱。这个程序已经从以前的版本重写，并纳入了几个新功能。在介绍了必要的物理原理后，对其实现进行了详细的描述。该计划的广泛应用是通过几个例子来说明的，包括中能量离子散射、卢瑟福后向散射光谱、分子离子散射、核反应谱和反射电子能量损失光谱。特别是，我们展示了计算路径积分的三种不同策略：单散射，连接轨迹和直接轨迹方法，所有这些方法都基于目标样本的体素表示。此外，我们将PowerMEIS 3程序的性能与其他已建立的程序（如TRBS和SIMNRA）进行了比较。连通轨迹方法是散射模拟中的一种新方法，可以显著减少多次散射计算的模拟时间。此外，它可以模拟任何入射角的纳米结构，这是其他程序不支持的功能。该计划还提供了在南德克萨斯联邦大学（UFRGS）托管的服务器上远程运行模拟的选项。最后，我们讨论了连接轨迹方法在较低能量下的局限性，主要是由于所采用的时间反转近似，并强调了进一步发展的可能性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.