U.S.-Argentina: Atomic Transport in Grain and Interphase Boundaries

9301102 Vitek This美国-阿根廷合作科学计划奖将支持宾夕法尼亚大学的Vaclav Vitek和阿根廷布宜诺斯艾利斯国家原子能委员会（CNEA）的Ana Maria Monti和Roberto Pasianot的合作。 该项目旨在对晶界和界面以及这些界面与点缺陷的相互作用进行原子学研究。 研究人员将使用EAM类型的经验多体势对模型hcp、bcc和hcp/bcc系统进行计算。 这些潜力的建设是拟议的研究的一个组成部分。 主要目标是分析晶粒和相间边界之间的差异，特别是相对于这些界面中的原子输运。 将选择研究的界面，使它们尽可能接近模拟Zr/Zr-Nb系统中的界面，这些界面已在CNEA进行了广泛的研究。 阿根廷小组将进行计算机模拟，并开发或选择原子间相互作用势。 美方将提供晶界原子模型的计算机代码和解释原子计算所需的图形程序。 双方将从数据解释和分析方面的合作中受益，包括原子间相互作用势的构建及其测试和界面的计算机建模。 ***

9301102 Vitek This U.S.-Argentina Cooperative Science Program award will support the collaboration of Vaclav Vitek of the University of Pennsylvania and Ana Maria Monti and Roberto Pasianot of the National Atomic Energy Commission (CNEA) in Buenos Aires, Argentina. The project aims to conduct atomistic studies of grain boundaries and interphases and interaction of these interfaces with point defects. The researchers will carry out calculations for model hcp, bcc, and hcp/bcc systems using empirical many-body potentials of the EAM type. The construction of these potentials is an integral part of the proposed research. The principal goal is to analyze differences between grain and interphase boundaries, particularly with respect to the atomic transport in these interfaces. The interphases studied will be chosen so that they emulate as closely as possible the interphases in Zr/Zr-Nb systems which have been extensively studied at CNEA. The Argentine group will conduct the computer simulations and develop or select of the interatomic potentials. The U.S. side will provide the computer codes for the atomistic modelling of grain boundaries and the graphical programs necessary to interpret atomistic calculations. Both sides will benefit from collaboration on the interpretation and analysis of data, encompassing the construction of interatomic potentials and their testing and the computer modeling of interfaces. ***