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Updated: Sep 11, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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对比CHGNet通用机器学习原子间潜力与DFT和EXAFS:分层WS和MoS的案例

Pjotrs Žguns1,2, Inga Pudza1, Alexei Kuzmin1

  • 1Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.

Journal of chemical theory and computation
|August 13, 2025
PubMed
概括

微调特定数据的通用机器学习原子间潜力 (uMLIP) 提高了模拟WS2和MoS2.2等材料中的热扰乱的准确性. 这种方法提高了与实验频谱相比的预测.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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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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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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