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Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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Mohr's circle is a crucial graphical method used to analyze plane strain by plotting strain on a set of cartesian coordinates, where the abscissa is normal strain ∈ and the ordinate is shear strain γ. Similarly to Mohr’s circle for plane stress, two points X and Y are plotted. Their coordinates are (∈x, -γXY) and (∈Y, γXY), respectively.
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In a nonhomogeneous rod made up of steel and brass, restrained at both ends and subjected to a temperature change, several steps are involved in calculating the stress and compressive load. Due to the problem's static indeterminacy, one end support is disconnected, allowing the rod to experience the temperature change freely. Next, an unknown force is applied at the free end, triggering deformations in the rod's steel and brass portions. These deformations are then calculated and added...
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关于MgO中位移的第一原则计算.

Shin Kiyohara1, Tomohito Tsuru2, Yu Kumagai1

  • 1Institute for Materials Research, Tohoku University, Sendai, Japan.

Science and technology of advanced materials
|September 4, 2024
PubMed
概括
此摘要是机器生成的。

这项研究表明,在氧化 (MgO) 陶中,螺丝失位比边缘失位更具流动性. 这一发现澄清了岩盐材料的脱位行为,与典型的金属可塑性不同.

关键词:
失调的失调是一种失调的现象.陶制品的陶制品是一种陶.第一个原则是计算.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 固态物理 固态物理
  • 计算材料科学科学 计算材料科学

背景情况:

  • 陶材料,包括氧化 (MgO),在各种应用中至关重要.
  • 陶中的塑性变形机制,特别是脱位滑动,尚未完全理解.
  • 关于MgO中边缘相对轻松而不是螺杆脱位运动的相对轻松性,目前仍在进行辩论.

研究的目的:

  • 为了研究MgO中脱位核的原子结构.
  • 为了确定边缘和螺杆位移的皮尔尔斯应力.
  • 为了澄清MGO中主要的脱位滑动机制.

主要方法:

  • 使用第一原则计算来建模失调的核心结构.
  • 原子模型被开发用于MgO的边缘和螺丝失位.
  • 基于计算的原子结构,估计了Peierls应力.

主要成果:

  • 初级滑动系统上的螺丝脱位显示了较低的皮尔尔斯应力与边缘脱位相比.
  • 这一结果表明,螺丝失位在MgO中更容易滑动.
  • 观察到的行为与典型的金属材料形成鲜明对比,但与TiN保持一致,表明岩盐结构特征.

结论:

  • 在MgO中,螺杆位移比边缘位移更具流动性.
  • 这一发现有助于理解岩盐类陶的内在可塑性.
  • 结果强调陶与金属相比,陶具有独特的脱位行为.