Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure; therefore, structure prediction is the key to computational materials discovery. Structure prediction was considered to be a formidable problem, but the development of new computational tools has allowed the structures of many new and increasingly complex materials to be anticipated. These widely applicable methods, based on global optimization and relying on little or no empirical knowledge, have been used to study crystalline structures, point defects, surfaces and interfaces. In this Review, we discuss structure prediction methods, examining their potential for the study of different materials systems, and present examples of computationally driven discoveries of new materials — including superhard materials, superconductors and organic materials — that will enable new technologies. Advances in first-principle structure predictions also lead to a better understanding of physical and chemical phenomena in materials. Recent breakthroughs in crystal structure prediction have enabled the discovery of new materials and of new physical and chemical phenomena. This Review surveys structure prediction methods and presents examples of results in different classes of materials.

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Structure prediction drives materials discovery

Purpose
To explore in-situ forming cocrystal as a single-step, efficient method to significantly depress the processing temperature and thus minimize the thermal degradation of heat-sensitive drug in preparation of solid dispersions by melting method (MM) and hot melt extrusion (HME).

Improving the Chemical Stability of Amorphous Solid Dispersion with Cocrystal Technique by Hot Melt Extrusion

Effect of Zr content on formability, microstructure and mechanical properties of selective laser melted Zr modified Al-4.24Cu-1.97Mg-0.56Mn alloys

The features of the properties and creation of nanocomposite metal oxide materials, especially TiO2, ZnO, SnO2, ZrO2, and Fe3O4, and their applications for ecology are considered in the article. It is shown that nanomaterials based on them are very promising for use in the ecological direction, especially as sorbents, photocatalysts, and sensitive layers of gas sensors. The crystallochemical characteristics, surface structure, and surface phenomena that occur when they enter the water and air environment are given for these metal oxides, and it is shown that they play a significant role in obtaining the sorption and catalytic characteristics of these nanomaterials. Particular attention is paid to the dispersion and morphology of metal oxide particles by which their physical and chemical properties can be controlled. Synthesis methods of metal oxide nanomaterials and ways for creating of nanocomposites based on them are characterized, and it is noted that there are many methods for obtaining individual nanoparticles of metal oxides with certain properties. The main task is the correct selection and testing of parameters. The prospects for the production of metal oxide nanocomposites and their application for environmental applications are noted, which will lead to a fundamentally new class of materials and new environmental technologies with their participation.

/pdf/metaloxide-nanomaterials-and-nanocomposites-of-ecological-222dziksdw.pdf

Metaloxide Nanomaterials and Nanocomposites of Ecological Purpose

Identifying suboxide grains at the metal-oxide interface of a corroded Zr-1.0%Nb alloy using (S)TEM, transmission-EBSD and EELS.

Zirconium-based alloys are used in water-cooled nuclear reactors for both nuclear fuel cladding and structural components. Under this harsh environment, the main factor limiting the service life of zirconium cladding, and hence fuel burn-up efficiency, is water corrosion. This oxidation process has recently been linked to the presence of a sub-oxide phase with well-defined composition but unknown structure at the metal–oxide interface. In this paper, the combination of first-principles materials modeling and high-resolution electron microscopy is used to identify the structure of this sub-oxide phase, bringing us a step closer to developing strategies to mitigate aqueous oxidation in Zr alloys and prolong the operational lifetime of commercial fuel cladding alloys.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adem.201400133

Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces.

Structural studies of the polymorphs of carbamazepine, its dihydrate, and two solvates (vol 9, pg 902, 2005)

Two-dimensional H-1-C-13 MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental H-1 chemical shifts of the CH and CH2 protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudo-potential approach. Further calculations show that the calculated change in the 1H chemical shift when comparing the full crystal and an isolated molecule is a quantitative measure of intermolecular C-(HO)-O-... weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short (HO)-O-... distance (< 2.7 angstrom) and a CHO bond angle greater than 1301 is observed, thus showing that directionality is important in C-(HO)-O-... hydrogen bonding.

An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy

Yates

Papers

Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces.

Structural studies of the polymorphs of carbamazepine, its dihydrate, and two solvates (vol 9, pg 902, 2005)

An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy