中子辐照和温度联合作用下W/Cu功能梯度材料的微结构和热力学性质的理论计算研究

可控热核聚变反应堆的稳定运行需要反应堆装置中包层材料具备一些特殊的功能。目前，钨被认为是最具前景的面向等离子体材料(又称为第一壁材料)。研究钨在反应堆特殊环境中的服役性能以及钨与铜基热沉材料的有效连接已成为可控热核反应堆中一个非常重要的课题。.本项目针对反应堆装置中的高能中子辐照和高温环境，拟对面向等离子体材料W薄膜及W与Cu组成的功能梯度材料的微结构和热力学性能进行理论计算研究。我们将首先构造出W/Cu体系的原子间相互作用的紧束缚势模型，并将势模型与分子动力学结合，详细研究在不同的温度下受中子辐照的W薄膜表面结构的动力学演化行为、W/Cu合金功能梯度材料中的结构缺陷和组分配比对体系的热力学性质的影响。本项目的研究结果为实验探索W/Cu功能梯度材料提供理论参考；所构造的W/Cu紧束缚势模型为研究复杂的W/Cu体系提供新的理论研究方法。

The stability of the controlled thermonuclear fusion reactor requires that the armor material in the reactor possesses some special functions. At present, the tungsten is widely considered to be the most promising plasma facing materials ( also known as the first wall materials ).Studying the performance of tungsten in the reactor under the special environment as well as the effective connectivity between tungsten and copper, where copper is a kind of the heat sink materials in the device, has become a very important issue. .In this proposal, with condisering the highly energetic neutron irradiation and temperature in the reactor device, we will theoretically study the micro-structures and thermodynamical properties of the plasma facing materials of W films and the gradual functional material of W/Cu films. We will firstly develop the tight-binding potential models for W and for W-Cu, followed by combination with the molecular dynamics, to systematically investigate the thermodynamic properties of the gradual functional materials with different components and various structural defects created by the neutron at different temperatures. The theoretical results will be valuable for the experimental exploration about W/Cu gradual functional materials; And the developed W/Cu tight-binding potential model will be a new theoretical tool in the study about the complex W / Cu system.