The structural evolutionary behaviors of AgN₃ have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the P1¯ space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN₃ phase will transfer to the I4/mcm-AgN₃ phase at 4.7 GPa and then to the P1¯-AgN₃ phase at 24 GPa. The P1¯-AgN₃ structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp² hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the P1¯-AgN₃ phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties (Vd = 12.37 Km/s; Pd = 10.63 GPa) of the P1¯-AgN₃ phase make it a potentially high energy density material.

中文翻译：

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AgN3高压新相

采用粒子群优化结构搜索方法结合密度泛函理论研究了AgN _{3的结构演化行为。}一种稳定的高压金属聚合物相磷1¯建议使用空间组。焓差分析表明，Ibam-AgN ₃相在 4.7 GPa 时会转变为 I4/mcm-AgN ₃相，然后转变为磷1¯-AgN ₃相，24 GPa。这磷1¯-AgN ₃结构由扶手椅-反扶手椅N链组成，其中所有N原子都是sp ²杂化。扶手椅-反扶手椅链的固有稳定性以及N-链和Ag原子之间的阴离子-阳离子相互作用导致了高稳定性磷1¯-AgN ₃相，可在环境条件下捕获并在高达 1400 K 时保持其稳定结构。表现出高能量密度（1.88 KJ/g）和突出的爆轰特性（五d = 12.37公里/秒；磷d = 10.63GPa) 的磷1¯-AgN ₃相使其成为潜在的高能量密度材料。