Related Experiment Video
Updated: Mar 31, 2026
07:20
Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
4.6K
High-throughput determination of structural phase diagram and constituent phases using GRENDEL
A G Kusne1, D Keller, A Anderson
1Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA.
Nanotechnology
|October 16, 2015
Summary
The Graph-based endmember extraction and labeling (GRENDEL) algorithm efficiently analyzes materials data. It determines phase diagrams and constituent phases from spectral data, enabling faster materials discovery.
Area of Science:
- Materials Science
- Data Science
- Crystallography
Background:
- High-throughput experimental techniques generate vast amounts of materials data.
- Analyzing this data for process-structure-property relationships is crucial for materials discovery.
- Existing methods struggle with the scale and complexity of modern materials datasets.
Purpose of the Study:
- To explore the Graph-based endmember extraction and labeling (GRENDEL) algorithm for high-throughput analysis of structural materials data.
- To determine phase diagrams and constituent phases from X-ray diffraction and Raman spectral data using GRENDEL.
- To demonstrate the integration of physical constraints and database data within the GRENDEL framework.
Main Methods:
- Application of the GRENDEL algorithm to analyze structural data from combinatorial material libraries.
- Utilizing physical constraints within GRENDEL to optimize the extraction of phase information.
- Integrating critically evaluated data from the Inorganic Crystal Structure Database (ICSD) for X-ray diffraction analysis.
- Employing Sunburst radial tree maps for visualizing material structure-property relationships.
Main Results:
- GRENDEL successfully determined phase diagrams and constituent phases from both X-ray diffraction and Raman spectral data.
- The algorithm demonstrated effective utilization of physical constraints for accurate data analysis.
- Integration of ICSD data enhanced the reliability of X-ray diffraction analysis.
- Sunburst radial tree maps provided insightful visualization of structure-property correlations.
Conclusions:
- The GRENDEL algorithm is a powerful high-throughput tool for analyzing complex materials data.
- GRENDEL facilitates the extraction of actionable knowledge regarding material phase behavior.
- The framework supports the incorporation of physics-based constraints and external databases for robust analysis and visualization.
Related Concept Videos
02:39Phase Diagrams
51.8K
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...
51.8K
01:28Phase Diagrams of Ternary Systems
96
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...
96
01:19Phase Diagram
7.3K
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).
7.3K
01:24Phase Diagram
123
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...
123
01:20The Phase Rule
108
The phase rule describes the relationship between the variance (degrees of freedom), the number of components, and the number of phases in a system at equilibrium.Variance is a concept that denotes the number of independent intensive properties (properties are those that do not depend on the amount of material in the system), such as temperature, pressure, and composition, that can be altered without impacting the number of phases in equilibrium.In a single-component system, such as pure water,...
108
01:29Determination of Crystal Structures
104
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
104