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依赖环境的氢化钛相稳定性:第一性原理预测
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作者 沈春雷 刘艺 +5 位作者 宫裕祥 刘正卿 江勇 许灿辉 周晓松 龙兴贵 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2023年第10期3017-3026,共10页
在充分考虑所有可能的H原子构型的条件下,构建各种TiH_(x)(x=1-2)相结构,并基于第一性原理能量学,计算评估各相的形成能力及其力学和热力学稳定性,进而构建稳定和亚稳TiH_(x)的相稳定性图。结果显示,很多稳定和亚稳TiH_(x)相具有非常接... 在充分考虑所有可能的H原子构型的条件下,构建各种TiH_(x)(x=1-2)相结构,并基于第一性原理能量学,计算评估各相的形成能力及其力学和热力学稳定性,进而构建稳定和亚稳TiH_(x)的相稳定性图。结果显示,很多稳定和亚稳TiH_(x)相具有非常接近的形成能,可能同时共存。这些相的相对稳定性强烈依赖于环境温度(T)和氢分压(p(H_(2)))。在整个感兴趣的T和p(H_(2))范围内,只可能存在γ-TiH和γ-TiH_(2)2种稳定相,以及ε-TiH、γ-TiH_(1.5)、ε-TiH_(1.75)、δ-TiH_(1.75)和ε-TiH_(2)5种亚稳相。这些亚稳相均满足力学稳定性,且在热力学上具有不断吸收或释放H,向平衡相γ-TiH_(2)或γ-TiH发生转化的趋势。 展开更多
关键词 氢化钛 相稳定性 亚稳相 第一性原理
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Research progress and development tendency on storage mechanism of multi-principal element alloys for hydrogen/tritium storage
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作者 Yi-Jie Chen Jian-Wei Zhang +8 位作者 can-hui xu Mu-Hong Li Shuang-Lin Hu Yue-Xia Wang Xiao-Tao Zu Hai-Yan Xiao Xiao-Song Zhou Shu-Ming Peng Hua-Hai Shen 《Rare Metals》 SCIE EI CAS CSCD 2024年第11期5549-5572,共24页
Sustainable clean energy is gradually replacing traditional fossil energy sources in important industrial applications and is placing higher demands on the technologies of energy storage and transportation.The develop... Sustainable clean energy is gradually replacing traditional fossil energy sources in important industrial applications and is placing higher demands on the technologies of energy storage and transportation.The development of multi-principal element alloys(MPEAs)offers a new idea for safe solid-state hydrogen storage materials.Owing to the unique characteristics of complex components and severe lattice distortion,MPEAs are predicted to have better hydrogen storage performance and more probability for modulation and enhancement,allowing them to meet the requirements of different hydrogen storage applications.The unique structure characteristic potentially devotes the improvement of thermodynamic and kinetic performance,such as the hydrogen storage capacity and hydrogen adsorption/desorption properties.Recently,several important modulation factors originating from components and structures facilitate the understanding of the correlation between hydrogen storage properties and microstructure.Here,we highlight the correlations of hydrogen storage mechanism,with the degree of lattice distortion,the element variation or segregation and valence electron concentration.Moreover,the development tendency on the hydrogen storage mechanism based on the advanced microscopy and computational approach is proposed.Especially,the chemically short-range ordered structure in MPEAs is predicted as a potential modification factor of the hydrogen/tritium storage properties. 展开更多
关键词 Multi-principal element alloys(MPEAs) Hydrogen/Tritium storage Hydrogenation mechanism Development tendency Advanced microscopy
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