钚氢化物高压相变的第一性原理研究

来源 :首届中国锕系物理与化学学术交流会 | 被引量 : 0次 | 上传用户:isgongping
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  钚氢化腐蚀的重要研究内容之一是认识钚氢化物的晶体结构及Pu—H之间的键合形式。然而,钚材料极其昂贵且极具放射性和毒性,使得开展钚的相关实验极其困难。文中工作采用第一性原理方法研究了钚在常压和高压下的晶体结构与成键性质。研究发现,PuH2在约4Gpa时会发生相变,由面心立方的氟化钙型实验结构转化为标准的密排六方结构;PuH3在约10Gpa时则由密排六方的三氟化镧型实验结构转化为体心四方的正交结构;探讨了Pu—H在高压下的成键性质及可能存在的PuH2生成PuH和PuH3的歧化反应。
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