ABINIT: First-principles approach to material and nanosystem properties

X Gonze, B Amadon, PM Anglade, JM Beuken… - Computer Physics …, 2009‏ - Elsevier
ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …

Deformation behavior and amorphization in icosahedral boron-rich ceramics

A Awasthi, G Subhash - Progress in Materials Science, 2020‏ - Elsevier
Among hard materials, icosahedra-based boron-rich ceramics are only second to diamond-
based structures. This class of ceramics possesses lower density, higher thermal and …

Hexagonal layered polymeric nitrogen phase synthesized near 250 GPa

D Laniel, G Geneste, G Weck, M Mezouar, P Loubeyre - Physical review letters, 2019‏ - APS
The nitrogen triple bond dissociates in the 100 GPa pressure range and a rich variety of
single-bonded polymeric nitrogen structures unique to this element have been predicted up …

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

L Maschio, B Kirtman, M Rérat, R Orlando… - The Journal of …, 2013‏ - pubs.aip.org
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed
Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory | The Journal of Chemical …

Theoretical approaches to structure and spectroscopy of earth materials

S Jahn, PM Kowalski - Reviews in Mineralogy and …, 2014‏ - pubs.geoscienceworld.org
The characterization of complex materials in terms of their structure, electronic, magnetic,
vibrational, thermodynamic or other physical and chemical properties is often a challenging …

[HTML][HTML] High-pressure deformation and amorphization in boron carbide

AP Awasthi, G Subhash - Journal of Applied Physics, 2019‏ - pubs.aip.org
Icosahedral boron-rich solids fall second in hardness to diamondlike structures and have
been the subject of intense investigations over the past two decades, as they possess low …

[HTML][HTML] Transparent magnesium aluminate spinel: Effect of critical temperature in two-stage spark plasma sintering

A Talimian, V Pouchly, HF El-Maghraby, K Maca… - Journal of the European …, 2020‏ - Elsevier
The discolouration of magnesium aluminate spinel caused by carbon contamination is a
main drawback of fabricating transparent bodies by spark plasma sintering (SPS). In this …

[HTML][HTML] Impact of high energy ball milling on densification behaviour of magnesium aluminate spinel evaluated by master sintering curve and constant rate of heating …

A Talimian, V Pouchly, HF El-Maghraby, K Maca… - Ceramics …, 2019‏ - Elsevier
The present study investigates the influences of high energy ball-milling on densification of a
commercial sub-micron magnesium aluminate spinel powder. High energy milling …

The WURM project—a freely available web-based repository of computed physical data for minerals

R Caracas, E Bobocioiu - American Mineralogist, 2011‏ - pubs.geoscienceworld.org
The WURM project is a database of computed Raman and infrared spectra and other
physical properties for minerals. The calculations are performed within the framework of the …

Formation of endogenous MgO and MgAl2O4 particles and their possibility of acting as substrate for heterogeneous nucleation of aluminum grains

KH Kim - Surface and Interface Analysis, 2015‏ - Wiley Online Library
Aluminum containing 4 wt.% magnesium was oxidized at a temperature for different
oxidation times and analyzed by high‐resolution electron microscopy. A thin oxidized layer …