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Importance of coordination number and bond length in titanium revealed by electronic structure investigations (Phys. Status Solidi B 9/2015)
Author(s) -
Huang LiangFeng,
Grabowski Blazej,
McEniry Eunan,
Trinkle Dallas R.,
Neugebauer Jörg
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201570356
Subject(s) - electronic structure , chemical physics , atomic orbital , materials science , titanium , chemical bond , density functional theory , transition metal , coordination number , bond length , computational chemistry , crystallography , chemistry , physics , crystal structure , electron , metallurgy , quantum mechanics , ion , biochemistry , organic chemistry , catalysis
The Editor's Choice article by Huang et al. (pp. 1907–1924 ) studies the fundamental bonding mechanisms governing phase stabilities and energetics in titanium. A well‐established tool to analyze and explain chemical trends is the decomposition of the complex bonding in a solid into contributions due to the various atomic orbitals involved. While this approach works well to derive chemical trends, e.g., across the transition metals, a clear physical picture of trends for just a single element – such as Ti – has been lacking so far. The reason are much smaller changes in the electronic structure, in contrast to the large changes in occupation number when moving across transition elements. To overcome this challenge, Huang et al. investigate a wide‐range of materials properties of pure and alloyed Ti under various conditions based on density‐functional theory. The cover figure shows an example of the integrated local density of states (ILDOS) (yellow isosurfaces) of the relevant phases (α = hcp, β = bcc, ω = hexagonal) representing the electronic charge density from a certain energy window. Analyzing the ILDOS' and other fingerprints, Huang et al. show that the most effective descriptors for the phase stability and orbital occupation are an effective coordination number and an effective bond length. Utilizing this insight allows, e.g., to explain the stabilizing effect of alloying solutes or the competition between the athermal and isothermal ω phase.