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相关概念视频

Phase Diagram01:19

Phase Diagram

7.2K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
7.2K
Phase Diagram01:24

Phase Diagram

59
A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...
59
Electrochemical Systems01:24

Electrochemical Systems

51
Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution,...
51
Phase Diagrams of Ternary Systems01:28

Phase Diagrams of Ternary Systems

45
Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
45
Phase Diagrams02:39

Phase Diagrams

51.3K
A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
51.3K
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

20.7K
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...
20.7K

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相关实验视频

Updated: Mar 18, 2026

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
12:37

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers

Published on: September 4, 2015

13.1K

用复制交换嵌套采样对第一原则阶段图的积极学习潜力.

Nico Unglert1, Michael Ketter1, Georg K H Madsen1

  • 1Institute of Materials Chemistry, TU Wien, Vienna, Austria.

npj computational materials
|March 16, 2026
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种使用复制交换嵌套采样来生成材料数据的自动化主动学习策略. 这种方法有效地创造了可靠的机器学习潜力,并预测了准确的压力-温度相位图.

关键词:
化学 化学 化学材料科学是一种材料科学.数学和计算的数学和计算.物理 物理学 物理

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Simulation of the Planetary Interior Differentiation Processes in the Laboratory
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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相关实验视频

Last Updated: Mar 18, 2026

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Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers

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Simulation of the Planetary Interior Differentiation Processes in the Laboratory
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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科学领域:

  • 计算材料科学科学 计算材料科学
  • 材料 信息学 信息学
  • 统计力学 统计力学

背景情况:

  • 从第一原理预测材料相位图是计算要求很高的.
  • 机器学习的原子间潜力需要广泛的,代表性的训练数据以获得准确性.
  • 目前的方法难以有效地生成多样化和热力学相关的数据.

研究的目的:

  • 开发一个全自动化的积极学习 (AL) 策略,用于生成培训数据.
  • 使用机器学习潜能计算完整的压力-温度相位图.
  • 提高机器学习原子间潜力的可靠性和可转移性.

主要方法:

  • 实施了与复制交换嵌套采样 (RENS) 集成的积极学习 (AL) 策略.
  • RENS既是勘探引擎,也是数据采集机制.
  • 根据RENS的多样性和概率受约束的抽样,选择了DFT标签的配置.

主要成果:

  • 成功地将基于RENS的AL方法应用于,和.
  • 在大约10-15个AL代中实现了融合.
  • 产生的可转移潜能准确地复制已知的相位过渡和热力学趋势.

结论:

  • 基于RENS的AL策略提供了一种通用和自主方法,用于创建机器学习的原子间潜力.
  • 这种方法可以在广泛的热力学条件下准确预测材料相位图.
  • 证明了材料发现和设计的计算材料科学的重大进步.