The Computational Modeling of Alloys at the Atomic Scale: From Ab Initio and Thermodynamics to Radiation-Induced Heterogeneous Precipitation

A. Caro; M. Caro; P. Klaver

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The Computational Modeling of Alloys at the Atomic Scale: From Ab Initio and Thermodynamics to Radiation-Induced Heterogeneous Precipitation

机译：合金在原子尺度上的计算模型：从头算和热力学到辐射诱导的非均相沉淀

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This paper describes a strategy to simulate radiation damage in FeCr alloys wherein magnetism introduces an anomaly in the heat of formation of the solid solution. This has implications for the precipitation of excess chromium in the a' phase in the presence of heterogeneities. These complexities pose many challenges for atomistic (empirical) methods. To address such issues the authors have developed a modified many-body potential by rigorously fitting thermodynamic properties including free energy. Multi-million atom displacement Monte Carlo simulations in the transmutation ensemble, using the new potential, predict that thermodynamically grain boundaries, dislocations, and free surfaces are not preferential sites for a' precipitation.

机译：本文介绍了一种模拟FeCr合金中辐射损伤的策略，其中磁性在固溶体形成热中引入了异常。这对于存在异质性的a′相中过量的铬的沉淀具有影响。这些复杂性给原子（经验）方法带来了许多挑战。为了解决这些问题，作者通过严格拟合包括自由能在内的热力学性质，开发出了改进的多体势能。 the变系综中的数百万个原子位移蒙特卡罗模拟，利用新的势能预测，热力学上晶界，位错和自由表面不是a'沉淀的优先位。

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《JOM》 |2007年第4期|共6页
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A. Caro; M. Caro; P. Klaver;
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1. The computational modeling of alloys at the atomic scale: From ab initio and thermodynamics to radiation-induced heterogeneous precipitation [J] . Dr. A. Caro, M. Caro, P. Klaver, JOM . 2007,第4期

机译：合金在原子尺度上的计算模型：从头算和热力学到辐射诱导的非均匀沉淀
2. Ab initio based modeling of III-V semiconductor surfaces: Thermodynamic equilibrium and growth kinetics on atomic scales - art. no. 075320 [J] . Grosse F., Gyure MF. Physical Review, B. Condensed Matter . 2002,第7期

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3. Atomic-scale modeling of the thermodynamic and kinetic properties of dilute alloys driven by forced atomic relocations [J] . Physical review, B . 2019,第22期

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The Computational Modeling of Alloys at the Atomic Scale: From Ab Initio and Thermodynamics to Radiation-Induced Heterogeneous Precipitation

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