第三代卡尔法德纯的描述
Wenjun Xu1, Xiaobo Li1, Mingyu Ou1
1School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
Materials (Basel, Switzerland)
|October 16, 2024
概括
这项研究提供了对的改进的热力学描述,增强了其在所有温度的相位行为. 新的Calphad模型准确地预测了的存在.
科学领域:
- 热力学是一种热力学.
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 现有的热力学数据库需要更新,以全面覆盖温度范围.
- 准确的相位描述对于材料建模和仿真至关重要.
研究的目的:
- 为开发第三代CALPHAD (阶段图计算) 描述.
- 将相的描述扩展到0K.
- 为了提高的热力学建模的准确性.
主要方法:
- 对现有实验数据的分析.
- 在MATLAB中应用非线性最小平方.
- 扩大SGTE (欧洲科学集团热能数据) 对的数据库.
- 使用扩展的德拜模型,双状态模型和扩展的爱因斯坦模型.
主要成果:
- 建立了第三代CALPHAD对的描述,涵盖所有温度范围.
- 相 (fcc,bcc,液体) 被描述到0K,准确度得到改善.
- 证实了的低温阶段是面中心立方体 (fcc).
- 实现了结晶热容量的准确描述.
结论:
- 与以前的评估相比,开发的CALPHAD描述显著改善了与实验数据的一致性.
- 这种增强的热力学模型为预测在各种应用中的行为提供了更可靠的基础.
- 该研究强调了准确的热力学数据对于材料开发的重要性.
相关概念视频
Qualitative Analysis
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For solutions containing mixtures of different cations, the identity of each cation can be determined by qualitative analysis. This technique involves a series of selective precipitations with different chemical reagents, each reaction producing a characteristic precipitate for a specific group of cations. Metal ions within a group are further separated by varying the pH, heating the mixture to redissolve a precipitate, or adding other reagents to form complex ions.
For instance, group IV...
For instance, group IV...
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Classification of Elements and Compounds
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Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
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Ionic Bonding and Electron Transfer
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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
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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...
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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Metallic Solids
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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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Ions and Ionic Charges
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In ordinary chemical reactions, the nucleus — which contains the protons and neutrons of each atom and thus identifies the element — remains unchanged. Electrons, however, can be added to atoms by transfer from other atoms, lost by transfer to other atoms, or shared with other atoms. The transfer and sharing of electrons among atoms govern the chemistry of the elements. During the formation of some compounds, atoms gain or lose electrons to form electrically charged particles called...
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