元素掺杂改善钛基金属氚化物固氦性能研究

项目名称： 元素掺杂改善钛基金属氚化物固氦性能研究

项目编号： No.50871106

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 武器工业

项目作者： 彭述明

作者单位： 中国工程物理研究院核物理与化学研究所

项目金额： 36万元

中文摘要： 采用第一性原理计算了研究了掺杂V、Cu、Mo对钛基金属氚化物晶体结构、稳定性等的影响，对掺杂V、Mo和Hf的钛基合金进行了贮氢性能实验。结果表明，掺杂不会显著改变钛基金属氚化物的热稳定性，但有利于提高其力学性能；随氢含量增加，氚化钛fcc结构稳定性降低。第一性原理计算He含量对fcc结构氚化钛力学性能和氦团簇形核过程的影响发现，He对其力学性能影响显著，氦团簇形核表现出各向异性。采用第一性原理计算结合热分析实验，研究了氦原子在氚化钛中的扩散行为，分析了空位和掺杂元素（V、Mo）对其扩散激活能的影响，获得了He在fcc结构氚化钛中的扩散路径（T1-T2和T-O-T），并发现四面体间隙的氢占位情况会显著影响其扩散激活能，掺杂Mo元素会提高其扩散势垒。采用多种实验手段重点研究了掺杂元素对钛基氚化物静态氦释放、加速释放阈值和晶格结构变化的影响。关联实验和理论模拟结果，认识了掺杂对其氦释放动力学影响规律，证实了掺杂改善钛基贮氚材料固氦性能的可行性，国际上首次获得了固氦能力提高近70％的掺杂样品，为预测和提高材料的固氦能力提供了关键的技术基础，在核能开发和国防领域具有十分重要的应用价值。

中文关键词： 钛；金属氚化物；氦；时效；掺杂

英文摘要： The effects on structures and stabilities of titanium based metal tritides using dopant with V, Cu, Mo have been investigated by using first-principles calculations. The properties of storage hydrogen of titanium based alloys with V, Mo and Hf. The rerult show these dopants haven't remarkable effect on the thermal stability，increase mechanics properties and stabilities of the fcc structure decrease. The effect on mechanics properties with helium amount and the helium cluster formation in fcc titanmium tritide are studied. It shows that mechanics properties are obvious effeced by helium and helium cluster formation is anisotropy. The helium diffusion in titanium based metal tritides titanium based metal tritidesis studied by first-principles calculations and helium thermal release technology. The T1-T2 and T-O-T diffusion path are found. A higher activation energy are found in higher Hydrogen occupied rate of tetrahedral site and doped Mo. The experiments of storage tritium on these doped titanium alloys have been done. And aging effects on the doped titanium based metal tritides have been studied by static helium release, helium thermal desorption technology and X-ray diffraction. The results were compared with helium evolution model in titanium tritide. This techiniqic approach to improving helium retention is validate and the higher accelerated released threshold in doped titanium based metal tritides compared to that in pure titanium tritide is achieved, which imprvoed about 70%. The basic principle for using dopants to trap helium has been proposed. It applied a technically foundation for the study of high helium storage materials. It also very important for nuclear energy development and application of national defence.

英文关键词： titanium；metal hydrid; helium; aging effect; dopant