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ABINIT: First-principles approach to material and nanosystem properties
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 …
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
Deformation behavior and amorphization in icosahedral boron-rich ceramics
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 …
based structures. This class of ceramics possesses lower density, higher thermal and …
Hexagonal layered polymeric nitrogen phase synthesized near 250 GPa
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 …
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
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 …
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
The characterization of complex materials in terms of their structure, electronic, magnetic,
vibrational, thermodynamic or other physical and chemical properties is often a challenging …
vibrational, thermodynamic or other physical and chemical properties is often a challenging …
[HTML][HTML] High-pressure deformation and amorphization in boron carbide
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 …
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
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 …
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 …
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 …
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
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 …
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 …
oxidation times and analyzed by high‐resolution electron microscopy. A thin oxidized layer …