Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn1/3Nb2/3O3)
Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn1/3Nb2/3O3)
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DOI：
10.1107/s2053273314016143
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发表时间：
2014-11
期刊：
影响因子：
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通讯作者：
R. Whitfield;T. Welberry;M. Paściak;D. Goossens
中科院分区：
文献类型：
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作者：
R. Whitfield;T. Welberry;M. Paściak;D. Goossens
这项工作是对PZN(PbZn1/3Nb2/3O3)漫反射散射模型的扩展。早期工作[Welberry et al.(2005年▶)。J.Appl.克赖斯特。38,639-647；韦尔伯里等人。(2006年▶)。太棒了。Rev.B，74,224108]是高度规范的，使用非常人工势能的蒙特卡罗模拟来诱导短程有序结构，这些结构是根据数据的检验而必要地推导出来的。虽然这给出了关于局部结构性质的有效结果，但它并没有将这些结构与潜在的晶体化学强烈地联系在一起。在那项工作中，键价和的概念被用来指导原子的预期行为。本文通过整体不稳定指数的概念，将键价和的使用从定性的指导扩展到成为原子所经历的势的一个关键方面，当接近最小能量组态时，整体不稳定指数的平方与某些系统的密度泛函理论能量成正比。
This work extends previous efforts to model diffuse scattering from PZN (PbZn1/3Nb2/3O3). Earlier work [Welberry et al. (2005 ▶). J. Appl. Cryst. 38, 639–647; Welberry et al. (2006 ▶). Phys. Rev. B, 74, 224108] is highly prescriptive, using Monte Carlo simulation with very artificial potentials to induce short-range-order structures which were deduced as necessary from inspection of the data. While this gives valid results for the nature of the local structure, it does not strongly relate these structures to underlying crystal chemistry. In that work, the idea of the bond-valence sum was used as a guide to the expected behaviour of the atoms. This paper extends the use of the bond-valence sum from a qualitative guide to becoming a key aspect of the potential experienced by the atoms, through the idea of the global instability index, whose square has been shown to be proportional to the density functional theory energy of some systems when close to the minimum energy configuration.