Oct 31 2022米拉·佩雷拉（Mila Perera）审查
Solid-state materials are extensively utilized in batteries, phosphors, and semiconductors and have become an essential part of modern life.
通过复合阴离子材料Pb的核磁共振实验获得的波形（左）和晶体结构模型（右）2ti4O9F2。The two peaks appearing in the waveform demonstrate the two types of atomic positions are selectively occupied when some of the oxygen in the original solid is replaced by fluorine. Using density functional theory-based calculations, the researchers explained the preference of fluorine occupation on these sites. Image Credit: Ryo Maezono from JAIST.
在复杂的复合材料中取代元素是获得所需材料特性的标准方法。欧洲杯足球竞彩可以通过将氧化物中的氧气与另一个元素（例如氟（复合阴离子技术））进行部分交换来获得几种特性。
However, to tune material properties by substitution, it is essential to know the sites in the material where the element has been changed. If the substitution site is beside the highly reactive site in the solid, it favors the reaction that develops a certain material property.
因此，由Ryo Maezono教授领导的研究小组日本高级科学技术学院欧洲杯线上买球创建了一种分析工具，以检查含氟钛氧化氟氟乙烯（一种复杂的复合材料）中的氟。
In a recent study reported in the journal道尔顿交易on September 23rd, 2022, scientists report developing an interdisciplinary technique for clarifying the positions of substitution atoms in hard composite materials. To defeat the limitation of identifying substitution sites by experimental methods alone, the team utilized sophisticated computational simulations.
The scientists employed a simulation known as first-principles calculation (density functional theory) to examine the experimental outcomes and identify the element substitution positions present in the composite anion material.
我们已经建立了一种阐明固体材料中替代原子位置的方法，仅通过计算机模拟才能通过实验来阐明这种位置欧洲杯足球竞彩。
Ryo Maezono, Professor, Japan Advanced Institute of Science and Technology
The research team has successfully determined the element substitution positions for composite anion materials where few of the oxygen atoms are replaced by fluorine. Simulations were executed using first-principles calculations for a crystal structure model with several element substitution positions, and every energy value was compared.
结果表明，提供最低能量价值的替代位置是替换的可能位置。使用该方法中确定的替代位置的晶体结构模型进行了其他模拟，并且与在几个实验中指出的数据一致的结果。
This study displays that in lead titanium oxyfluoride, the fluorine atoms predominantly occupied two of the six available inequivalent sites in a ratio of 73: 27. The scientists described the preference of fluorine occupation on such sites with the help of density functional theory-based calculations that corresponded to the experimentally observed occupation ratio.
此外，他们描述的是，铅原子价电子可以识别少数和多数氟占领位点。
利用超级计算设施，更快的模拟可以确定哪个替代位置的实验差异最小。该方法补充了实验观测，以完全理解复杂材料中阴离子顺序的机制。欧洲杯足球竞彩
This outcome makes it possible to offer a strong analytical tool in the field of material development, in which atomic-level substitution is executed on solid materials and their properties are tuned.
The methodology developed in this work can accelerate the development of mixed-anion materials. Mixed-anion technique could realize better materials than the conventional mono-anion materials in semiconductor spintronics industries。
Ryo Maezono, Professor, Japan Advanced Institute of Science and Technology
期刊参考
Oka, K.,等。（2022）PB中的阴离子顺序2ti4O9F2由核磁共振和密度功能理论重新审视。DaltonTransactions。doi.org/10.1039/d2dt00839d
来源：http://www.jaist.ac.jp/english/