在液体 Ga-In 合金中对局部结构异质性的原子层次探索,使用机器学习潜力
Haitang Wang1, Wenbin Liu2, Fang Fang1
1School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang 330022, China.
Langmuir : the ACS journal of surfaces and colloids
|November 18, 2025
概括
液体- (Ga-In) 合金表现出纳米级的结构异质性. 不同的组成揭示了不同的相和原子排列,这对于理解它们的特性和应用至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 液体- (Ga-In) 合金为各种应用提供独特的性能.
- 了解它们的纳米级结构行为是释放它们全部潜力的关键.
研究的目的:
- 研究液体Ga-In合金中的Ga和In原子的局部协调和结构排序.
- 阐明这些合金中的纳米级结构异质性.
主要方法:
- 机器学习力场分子动力学模拟被使用.
- 对五种不同的Ga-In合金组合物进行了局部协调和结构排序的原子级分析.
主要成果:
- 含有较高In含量的合金 (Ga79.3In20.7至Ga85.8In14.2) 显示出一个主要的Ga-In相,In原子聚集在一起.
- 含有较低In的合金 (Ga91.8In8.2和Ga96.9In3.1) 呈现出共存的纯Ga和Ga-In相,其中In形成二元体或被原子分散.
- 在富含In的合金中观察到局部结构排序 (In-In > Ga-In > Ga-Ga) 的显著差异,归因于不同的相互作用强度.
结论:
- 这项研究提供了第一个关于液体Ga-In合金中局部结构异质性的理论证据.
- 这些发现为基于液体Ga的合金的纳米级结构细节提供了关键的见解,这对于未来的材料设计和应用开发至关重要.
相关概念视频
Structures of Solids
17.4K
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...
17.4K
Metallic Solids
20.4K
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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
20.4K
Molecular and Ionic Solids
19.8K
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...
19.8K
Molecular Comparison of Gases, Liquids, and Solids
53.2K
Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
53.2K
Network Covalent Solids
16.0K
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...
16.0K
Predicting Molecular Geometry
44.5K
VSEPR Theory for Determination of Electron Pair Geometries
44.5K


