Related Experiment Video
Updated: Jun 13, 2026
11:09
RBDT: A Computerized Task System based in Transposition for the Continuous Analysis of Relational Behavior Dynamics in Humans
Published on: July 17, 2021
Predictions of the Pt(8)Ti phase in unexpected systems
Richard H Taylor1, Stefano Curtarolo, Gus L W Hart
1Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA.
Journal of the American Chemical Society
|April 28, 2010
Summary
A high-throughput search predicted 59 occurrences of the A(8)B phase in binary transition intermetallics, significantly expanding known instances. This computational approach validates experimental findings and reveals new possibilities in materials science.
Area of Science:
- Materials Science
- Computational Materials Science
- Solid State Chemistry
Background:
- The A(8)B crystal structure, exemplified by Pt(8)Ti, is a known intermetallic phase.
- Experimental observation of the A(8)B phase has been limited to 11 binary systems.
- Understanding intermetallic phase formation is crucial for developing new materials with desired properties.
Purpose of the Study:
- To conduct a comprehensive high-throughput search for the A(8)B phase across all binary transition intermetallics.
- To identify novel occurrences of the A(8)B phase, including both stable and metastable forms.
- To verify existing experimental data and provide new predictions for A(8)B phase formation.
Main Methods:
- High-throughput computational screening of binary transition intermetallic compounds.
- Utilizing a cluster-expansion-based Monte Carlo model for thermodynamic analysis.
- Verification of predicted phases against existing experimental observations.
Main Results:
- A total of 59 binary systems exhibiting the A(8)B phase were predicted, a substantial increase from the 11 previously known.
- The study identified numerous new occurrences, including in well-studied systems like Copper-Zinc (Cu-Zn).
- In the Rhodium-Tungsten (Rh-W) system, a high order-disorder transition temperature was predicted, demonstrating the method's practical application.
Conclusions:
- High-throughput computational methods are powerful tools for discovering and predicting intermetallic phases.
- The A(8)B phase is more prevalent in binary transition intermetallics than previously thought.
- This research expands the known landscape of the A(8)B phase and highlights the utility of computational screening in materials discovery.
Related Concept Videos
02:31Phase Transitions
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to occupy...
01:21Phase Transitions
A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
01:20The Phase Rule
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,...
01:19Phase Changes
Phase transitions play an important theoretical and practical role in the study of heat flow. In melting or fusion, a solid turns into a liquid; the opposite process is freezing. In evaporation, a liquid turns into a gas; the opposite process is condensation.
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
01:28Phase Diagrams of Ternary Systems
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...
01:19Phase Diagram
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).