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Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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

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New Multicomponent Optimization Scheme for Equiatomic Vanadium-Titanium Nanoparticle Study.

Yan Jiang¹, Yi-Rong Liu²

¹School of Vanadium and Titanium, Panzhihua University, Panzhihua, Sichuan 61700, China.

Journal of Chemical Theory and Computation

|November 20, 2023

Summary

This summary is machine-generated.

A new method, MRS-Swap searching, predicts multicomponent alloy structures. Equiatomic vanadium-titanium clusters maintain structures similar to pure elements, suggesting predictable alloy properties for materials design.

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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

Area of Science:

Materials Science
Computational Chemistry
Alloy Design

Background:

Predicting stable structures of multicomponent clusters is crucial for alloy development.
Understanding structure-property relationships guides the design of advanced materials.

Purpose of the Study:

Introduce MRS-Swap searching, a novel method for multicomponent structure prediction.
Investigate the structural behavior of titanium, vanadium, and mixed titanium-vanadium clusters.
Establish structure-activity relationships for vanadium-titanium alloys.

Main Methods:

Developed and applied the MRS-Swap searching algorithm.
Performed structural analysis on Ti, V, and TiV clusters of varying sizes.
Correlated predicted structures with known alloy properties and experimental data (X-ray diffraction).

Main Results:

Discovered a higher-symmetry ground-state structure for the Ti20 cluster.
Found that equiatomic TiV clusters exhibit similar structures to pure Ti and V clusters.
Predicted a yield strength order: σ(Ti) > σ(TiV) > σ(V).
Observed consistent BCC structures in V2Nb, TiVNb, and Ti2Nb alloys.

Conclusions:

MRS-Swap searching is effective for predicting multicomponent alloy structures.
Equiatomic TiV clusters maintain structural similarity across sizes.
The findings support predictable structure-property relationships in vanadium-titanium alloys, aiding future alloy design.