合金元素及热处理条件对LaNiAlM合金结构及储氚固氦行为的影响

项目名称： 合金元素及热处理条件对LaNiAlM合金结构及储氚固氦行为的影响

项目编号： No.51271176

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 一般工业技术

项目作者： 陈德敏

作者单位： 中国科学院金属研究所

项目金额： 80万元

中文摘要： 以La-Ni-Al体系为基本成分，添加适量的合金元素M制备LaNiAlM合金，通过计算模拟与实验相结合的手段，系统研究合金元素及热处理条件对合金的相组成、晶体结构及晶格应力的影响，确定各元素原子在晶胞中占位及分布状态。探索合金成分及结构与其热力学参数、储氢量、平台压、平台斜率及滞后效应、活化及动力学性能、抗粉化、抗岐化性能、循环寿命及固氦行为的对应关系。总结出该体系在不同温度下的热力学同位素效应规律，达到从氢化物平衡压推测氚化物平衡压的目的。建立与长期氚时效实验结果基本相符的固氦性能快速模拟评价手段，显著缩短合金的遴选周期，为发展室温平衡压低、吸放氚条件温和的新型储氚材料提供理论参考。

中文关键词： 金属氢化物；储氚材料；固氦；中子衍射；第一原理

英文摘要： By means of combining computational and experimental techniques, the effect of alloying elements and heat treatment regime upon phase composition, crystal structure and lattice stress of LaNiAlM alloys prepared by adding appropriate amount of alloying element M into LaNiAl master alloy will be systematically investigated. And the atomic site occupation and distribution of the alloying elements in the unit cell will be determined. Meanwhile, the corresponding relationship between composition & structure and thermodynamic parameters, hydrogen storage capacity, plateau pressure, plateau slope, plateau hysteresis, activation behavior, kinetic performance, pulverization resistance, disproportionation resistance，cycle life and helium retention behavior, respectively, will be explored. In addition, the thermodynamic isotope effect at varying temperature will be summarized in order to predict the equilibrium pressure of the tritide by measuring that of the hydride. Moreover, a simulation method for the quick evaluation of helium retention capability, which is practically consistent with tritium aging results, will be established and the alloy selection period will be noticeably shortened. In a word, this project aims at providing theoretical reference for the development of new type tritium storage materials with low eq

英文关键词： metal hydride；tritium storage materials；helium retention；neutron diffraction；first-principles