editorial

IUCrJ
ISSN 2052-2525
Computational and materials structural science

C. Richard A. Catlow*
MATERIALS j COMPUTATION
Department of Chemistry, University College London, 20 Gordon Street, London WC1 HOAJ, UK, and School of
Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK. *Correspondence e-mail: [email protected]

The themes of materials and computation continue to grow and diversify in IUCrJ, but
with a continuing emphasis on unravelling the structural science of complex functional
materials and on developing further understanding of structure–property relations. The
Keywords: computational structural science; recent articles in the journal highlight both developments in technique and approach, as
materials structural science; editorial. well as the exploration of new classes of system and of problems.
The last year has seen significant growth in structural nanoscience, with developments
in the study of alloy nanoparticles of importance in catalytic science The paper of Liang
& Yu (2019), also discussed by Slabon (2019), uses aberration-corrected scanning
transmission electron microscopy (AC-STEM), to provide a structural model of inter-
metallic AuCu nanoparticles, with a chemically ordered AuCu core encapsulated within a
few-atoms-thick Au shell. This type of segregation with core–shell structures is increas-
ingly observed in alloy nanoparticles, as in the earlier work of Gibson et al. (2015).
Another fascinating area of nanoscience is illustrated by the article of Chiu et al. (2019),
which describes the formation of gyroid-structured Au nanonetworks, fabricated through
the development of Au nanoparticles. A schematic of the resulting structures is shown in
Fig 1.
Alloy structural science continues to be a widely explored theme, with computational
methods being used by Han et al. (2019) to predict new Heusler alloys and studies of
stress-induced detwinning and phase transformations in ternary alloys by Hou et al.
(2019). Ternary alloys are also the subject of an intriguing investigation by Martino et al.
(2018) of a new compound, Sr2Pt8  xAs, which is prepared by high-pressure synthesis and
has a high concentration of vacancies which are incommensurately ordered.
Another growing area is the use of data-mining, machine-learning and high-
throughput screening techniques within computational materials science. Nguyen et al.
(2018) report a new method to measure the similarity between materials, focusing on
specific physical properties, while Jin et al. (2019) describe how a large-scale computa-
tional screening exercise can be used to predict new topological materials.
The structural science of disordered materials is a perennial theme. Gao et al. (2019)
describe a new theoretical approach to defect generation during deformation – a key
factor controlling the mechanical properties of materials; while Rudolph et al. (2019)
develop new models for the defect structure of the widely studied -alumina, showing
that the predominant defects are planar antiphase boundary structures. Subtle modes of
disorder are identified by Takada et al. (2018) in the molecular dynamics (MD) simulation
studies of the structures of tridymite, where they show, for example, that the structure of
HP-tridymite, determined from diffraction experiments, can be described as a time-
averaged structure in a similar manner to -cristobalite, with ‘floppy’ oxygen modes
playing an important role.
MD simulations are also used in a study of van de Streek et al. (2019) of phase
transitions of a ‘jumping crystal’, with the simulations predicting the structure of the high-
temperature structure, which is then verified by refinement against X-ray powder data.
Chemical crystallography, especially of complex ternary or quaternary oxides remains
a continuing theme and is well represented by the study of Delacotte et al. (2018) on
hexaferrites – an important class of magnetic oxides with applications in data storage and
electronics. The structures revealed for these complex ternary oxides include a new
hexaferrite stacking sequence, with the longest lattice parameter of any hexaferrite with a
fully determined structure. Organic materials also present challenges in structural
science, as shown by the study of Jeannin et al. (2018) on one-dimensional organic
conductors showing an interesting phase diagram in which the effects of anion ordering

IUCrJ (2019). 6, 501–502 https://doi.org/10.1107/S2052252519009114 501

editorial
References
Chiu, P.-T., Chien, Y.-C., Georgopanos, P., Sun, Y.-S., Avgeropoulos,
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of a single gyroid and (c) the nodes of a double gyroid, with the Auban-Senzier, P., Trzop, E., Collet, E. & Fourmigué, M. (2018).
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In conclusion, the recent articles in the journal show that Slabon, A. (2019). IUCrJ, 6, 344–345.
van de Streek, J., Alig, E., Parsons, S. & Vella-Zarb, L. (2019). IUCrJ,
structural materials science continues to diversify, with 6, 136–144.
computation being firmly integrated in the field. Articles in Takada, A., Glaser, K. J., Bell, R. G. & Catlow, C. R. A. (2018). IUCrJ,
these areas will continue to be welcomed by IUCrJ. 5, 325–334.

502 C. Richard A. Catlow  Computational and materials structural science IUCrJ (2019). 6, 501–502