ABSTRACT By using a four-interaction interionic potential, constant-energy (classical microcanonical ensemble) molecular dynamics simulations, at room temperature, ionic positions in α-RbAg4I5 compound are reported. In this crystal structure (cubic with a = 11.23934(3) Å and P4132 as space group) a new site has been found. The unit cell has 16- ions, and its disordered partial occupancies have been the subject of discussion. Some authors report 72 [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) or Ag1, Ag2, Ag3, Ag4, Ag5] sites with equal vacancy probabilities (Bradley and Greene), 60 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3, Ag4 respectively] with different probability (Geller), 56 [ = 24(e) + 24(e) + 8(c) + 4(b) or Ag1, Ag2, Ag3] with different probability and 4 sites having zero probability (Hull et al). We report 96 interstitial sites [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) + 24(e) or Ag1, Ag2, Ag3, Ag4, Ag5, Ag6, respectively] with different probabilities. The new site was denoted as Ag6 with 0.77% similar to Ag5 (∼0.66%). Good results (occupancy probabilities) compared to experimental data were found.

中文翻译：

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通过分子动力学模拟在室温下 α-RbAg4I5 中的新位置

摘要 通过使用四相互作用离子间势、恒定能量（经典微正则集合）分子动力学模拟，在室温下，报告了 α-RbAg4I5 化合物中的离子位置。在这个晶体结构（立方体，a = 11.23934(3) Å 和 P4132 作为空间群）中发现了一个新位点。晶胞有16个离子，其无序的部分占有率一直是讨论的主题。一些作者报告了 72 个 [= 24(e) + 24(e) + 8(c) + 4(b) + 12(d) 或 Ag1、Ag2、Ag3、Ag4、Ag5] 位点的空位概率相等（布拉德利和格林), 60 [ = 24(e) + 24(e) + 8(c) + 4(b) 或分别为 Ag1, Ag2, Ag3, Ag4] 具有不同的概率 (Geller), 56 [ = 24(e) + 24 (e) + 8(c) + 4(b) 或 Ag1、Ag2、Ag3] 具有不同的概率和 4 个位点的概率为零（Hull 等人）。我们分别报告了 96 个间隙位点 [ = 24(e) + 24(e) + 8(c) + 4(b) + 12(d) + 24(e) 或 Ag1、Ag2、Ag3、Ag4、Ag5、Ag6 ] 不同的概率。新位点表示为 Ag6，其中 0.77% 与 Ag5 相似（~0.66%）。与实验数据相比，发现了良好的结果（占用概率）。