Related Experiment Video

Updated: Nov 10, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo)

Yunfei Yang¹, Changhao Wang¹, Junhao Sun¹

¹Key Laboratory of Advanced Functional Materials, Education Ministry of China, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China.

Materials (Basel, Switzerland)

|April 3, 2021

Abstract:

In this study, the structural, elastic, and thermodynamic properties of DO₁₉ and L1₂ structured Co₃X (X = W, Mo or both W and Mo) and μ structured Co₇X₆ were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson's ratio, the DO₁₉-Co₃X, L1₂-Co₃X, and μ-Co₇X₆ compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L1₂-Co₃X exhibited higher strength and brittleness than DO₁₉-Co₃X. Moreover, the quasi-harmonic Debye-Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co₃X and Co₇X₆ compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO_19-Co₃X and L1₂-Co₇X₆, the phase transformation temperatures for DO_19-Co₃X to L1₂-Co₇X₆ were determined and obtained values were noted to match well with the experiment results.

Keywords:

alloys cobalt first-principles calculations mechanical property molybdenum thermodynamic property tungsten

More Related Videos

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Published on: May 29, 2018

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Published on: November 27, 2015

Related Concept Videos

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

Theory of Metallic Conduction

Theory of Metallic Conduction

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...

Molecular and Ionic Solids

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...

Intermolecular Forces and Physical Properties

Intermolecular Forces and Physical Properties

Metallic Solids

Metallic Solids

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....

Articles linked to this work by shared authors, journal, and citation graph.

A study on a high efficiency phase organization segmentation model for SEM images based on deep learning.

Nanoscale·2026

The study of hydrogen adsorption-induced topological surface state in-out hop in MgB2 nodal-line semimetals via physics-informed Bayesian optimization.

Physical chemistry chemical physics : PCCP·2026

A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction.

Materials (Basel, Switzerland)·2025

Variation of topological surface states of nodal line semimetal MgB2 resulting from adsorption of hydrogen, hydroxide, and water molecules.

Physical chemistry chemical physics : PCCP·2024

Electrical-gate-controlled giant tunneling magnetoresistance and its quasi-periodic oscillation in an interlaced magnetic-electric silicene superlattice.

Nanoscale·2023

Platinum single-atom catalyst coupled with transition metal/metal oxide heterostructure for accelerating alkaline hydrogen evolution reaction.

Nature communications·2021

See all related articles