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

这项美国-阿根廷合作科学计划奖将支持宾夕法尼亚大学的Vaclav Vitek与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性研究。研究人员将使用EAM类型的经验多体电位对模型hcp、bcc和hcp/bcc系统进行计算。这些电位的构建是拟议研究的一个组成部分。主要目的是分析晶粒和相界面之间的差异，特别是在这些界面中的原子输运方面。所研究的界面相将被选择，以便它们尽可能地模拟在CNEA广泛研究的Zr/Zr- nb系统中的界面相。阿根廷小组将进行计算机模拟并开发或选择原子间的势。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。双方将受益于数据解释和分析方面的合作，包括原子间势的构建及其测试以及界面的计算机建模。＊＊＊

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. ***