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Phase Diagrams

Phase Diagrams

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...

Phase Diagram

Phase 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).

Phase Diagram

Phase Diagram

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...

Phase Diagrams of Ternary Systems

Phase 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...

Network Covalent Solids

Network Covalent Solids

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...

Phase Transitions

Phase 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...

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Updated: Mar 28, 2026

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Published on: September 18, 2018

Novel superhard B-C-O phases predicted from first principles.

Shengnan Wang¹, Artem R Oganov, Guangrui Qian

¹Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA. shengnan.wang@stonybrook.edu.

Physical Chemistry Chemical Physics : PCCP

|December 22, 2015

Summary

Researchers discovered a new superhard material, boron-carbon-oxide (B4CO4), using advanced computational methods. This material exhibits high stability and potential for superhard applications even under ambient conditions.

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Published on: September 18, 2018

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Area of Science:

Materials Science
Solid State Physics
Computational Chemistry

Background:

The search for superhard materials is crucial for technological advancements.
Understanding phase diagrams of ternary systems like Boron-Carbon-Oxygen (B-C-O) is key to discovering new materials.

Purpose of the Study:

To explore the B-C-O system under high pressure (0-50 GPa).
To discover new thermodynamically stable and metastable superhard materials within the B-C-O system.

Main Methods:

Ab initio variable-composition evolutionary simulations were employed.
Phonon and elastic constant computations were performed to assess stability.

Main Results:

A new stable tetragonal phase, B4CO4 (space group I4[combining macron]), was identified.
Two metastable compounds, B6C2O5 and B2CO2, were discovered.
B4CO4 is thermodynamically stable above 23 GPa and metastable at ambient conditions.
Computed hardness for B4CO4 is 38-41 GPa, indicating superhard potential.

Conclusions:

The B-C-O system harbors novel superhard materials.
B4CO4 is a promising candidate for superhard applications due to its predicted stability and high hardness.