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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.0K
Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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原子的动力学和晶体结构:一个普通模式方法.

Rafał Abram1, Roman Nowak1,2, Dariusz Chrobak3

  • 1Nordic Hysitron Laboratory, School of Chemical Engineering, Aalto University, Aalto 00076, Finland.

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使用顺序模式分析单个原子运动轨迹可以识别晶体结构,克服热波动的限制. 这种方法可以准确地区分相,并有助于实体-固体相变化研究.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 晶体学 晶体学是指结晶学.
  • 计算物理 计算物理

背景情况:

  • 热波动阻碍了精确的晶体结构识别.
  • 个体原子轨迹包含有关其局部原子配置的信息.

研究的目的:

  • 开发一种方法,从单原子运动中确定局部原子配置.
  • 用原子轨迹的统计分析来区分不同的晶体结构.

主要方法:

  • 利用分子建模来模拟原子运动.
  • 应用了单个原子速度轨迹的统计分析,用顺序模式表示.
  • 采用顺序模式的香农来进行相位辨别.

主要成果:

  • 通过顺序模式分析成功区分了实际的晶体结构.
  • 根据顺序图案的香农 Entropy,发现并研究了高压相.
  • 通过更长的轨迹分析,证明了方法准确度的提高,特别是在r8晶体的特定Wyckoff位置 (2c, 6f) 的原子.

结论:

  • 单原子轨迹分析为晶体结构识别提供了一种新的方法.
  • 该方法在研究固体-固体相变换方面表现有前途.
  • 顺序模式分析为了解当地的原子环境提供了一个强大的工具.