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科学通报  2015 

基于CALYPSO方法的新型高能量密度材料设计

DOI: 10.1360/N972015-00426, PP. 2608-2615

Keywords: CALYPSO,高压,高能量密度材料,叠氮化合物,第一性原理计算

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Abstract:

高能量密度材料的研究由于其重大的研究意义和广泛的实际应用价值受到越来越广泛的关注.在众多含能材料家族中,聚合氮因其生成物为清洁无污染的氮,作为一种环境友好型的清洁能源材料,成为含能材料领域研究的热点.研究者从不同的角度出发,结合CALYPSO结构搜索技术通过第一性原理模拟对纯氮、碱金属叠氮化合物MN3(M=Li,Na,K,Rb,Cs)的高压行为进行了研究,期望得到结构稳定的聚合氮,并降低合成压强.本文在课题组前期研究的基础上,结合其他学者的研究内容,细致总结了以纯氮和碱金属叠氮化合物为前驱物,高压压致聚合氮过程中的相变及伴随相变发生的物理、化学性质的变化.

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