Development and validation of generalized Monte Carlo track-structure simulation model applicable to arbitrary ions in arbitrary materials

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-07-21 DOI:10.1016/j.cpc.2025.109758

Tatsuhiko Ogawa , Yuho Hirata , Yusuke Matsuya , Takeshi Kai

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引用次数: 0

Abstract

Ion Track-Structure model for Arbitrary Radiation and Target (ITSART) Ver.2, has been developed to simulate the transport of arbitrary ions in arbitrary materials, accounting for atomic interactions on an event-by-event basis. Unlike conventional track-structure models, which were dedicated to therapeutic particles in bio-materials such as water and DNA, ITSART Ver.2 uniquely enables track-structure calculations for any ion-material combination across an energy range from 10 eV/n to 1 TeV/n. This is a significant upgrade from Ver.1, which was capable of transporting only protons in the energy range from 1 keV to some 100 MeV.

To validate ITSART Ver.2, the energy-angular distributions of secondary electrons, ion stopping ranges, radial dose distributions, and microdosimetric distributions calculated by ITSART Ver.2 were benchmarked against literature data. The unique features of ITSART Ver.2, including kinetic modeling of secondary electrons above 1 keV, modeling of secondary electron angular distribution, momentum transfer to target atoms, and interface with an atomic de-excitation model, resulted in calculations consistent with the benchmarking data. Furthermore, this benchmarking calculation demonstrated that ITSART Ver.2 can reproduce target-specific quantities such as Auger electron production and penumbra radial dose, which cannot be simulated with conventional codes that approximate the target as water.

The capability of ITSART Ver.2 to perform track-structure calculations of protons and ions in arbitrary materials paves the way for simulating various irradiation effects, such as reactor material irradiation damage, semiconductor device degradation, and other complex interactions.

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适用于任意材料中任意离子的广义蒙特卡罗轨迹结构仿真模型的建立与验证

针对任意辐射和靶的离子轨迹-结构模型（itart） Ver.2，已经开发用于模拟任意离子在任意材料中的输运，在事件-事件的基础上考虑原子相互作用。与传统的轨道结构模型（专门用于水和DNA等生物材料中的治疗性粒子）不同，ITSART Ver.2独特地能够在10 eV/n至1 TeV/n的能量范围内对任何离子-材料组合进行轨道结构计算。这是对Ver.1的重大升级，Ver.1只能传输能量范围从1 keV到100 MeV的质子。为了验证ITSART Ver.2，将ITSART Ver.2计算的二次电子能量角分布、离子停止范围、径向剂量分布和微剂量分布与文献数据进行基准比对。itart Ver.2的独特功能，包括1 keV以上二次电子的动力学建模、二次电子角分布的建模、向目标原子的动量传递以及与原子去激发模型的接口，使得计算结果与基准数据一致。此外，该基准计算表明，ITSART Ver.2可以重现目标特定数量，如俄热电子产生和半影径向剂量，这是传统代码无法模拟的，将目标近似为水。itart Ver.2在任意材料中执行质子和离子轨迹结构计算的能力为模拟各种辐照效应铺平了道路，例如反应堆材料辐照损伤、半导体器件退化和其他复杂的相互作用。

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.