液体半导体合金中的结构转变:用神经网络潜力的分子动力学研究
Yi-Bin Fang1,2, Cheng Shang2,3, Zhi-Pan Liu2,3
1Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, Department of Physics, Fudan University, Shanghai 200433, China.
The Journal of chemical physics
|September 11, 2024
概括
神经网络潜能使液体CdTe,CdS和合金的分子动力学模拟成为可能. 模拟揭示了压力诱导的结构转变和温度依赖的原子排列,为凝聚物质物理学提供了洞察力.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 是一种材料科学.
背景情况:
- 液体-液体相位过渡至关重要,但在计算上具有挑战性.
- 神经网络 (NN) 潜能为模拟复杂的液体系统提供了一个解决方案.
研究的目的:
- 在不同压力和温度下研究液体CdTe,CdS及其合金中的结构转变.
- 利用LaspNN潜力进行精确的分子动力学模拟.
主要方法:
- 采用了由LaspNN神经网络潜力驱动的分子动力学模拟.
- 在不同的压力和温度下分析液体CdTe,CdS和CdSxTe1-x合金中的结构变化.
主要成果:
- 确定了三种压力依赖的液体结构 (四面体,岩盐,密封) 类似于固态.
- 在高温下观察了Te链和S二聚体的形成,详细说明了原子的排列.
- 在基于S/Te替代比的CdSxTe1-x合金中表现出明显的结构转变.
结论:
- 开发了液体CdSxTe1-x合金的全面温度-压力相位图.
- 合金组成和Te和S原子的局部聚合之间建立了线性和非线性关系.
相关概念视频
Network Covalent Solids
13.4K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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...
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...
13.4K
Phase Transitions: Vaporization and Condensation
17.5K
The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase...
17.5K
Molecular and Ionic Solids
17.0K
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...
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...
17.0K
Cooperative Allosteric Transitions
7.9K
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
7.9K
Phase Transitions: Sublimation and Deposition
17.0K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
17.0K
Metal-Semiconductor Junctions
309
The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
309


