Materials discovery at high pressures
Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …
of materials, because it reduces interatomic distances and profoundly modifies electronic …
Microscopic theory of hardness and design of novel superhard crystals
Hardness can be defined microscopically as the combined resistance of chemical bonds in
a material to indentation. The current review presents three most popular microscopic …
a material to indentation. The current review presents three most popular microscopic …
A model of hardness and fracture toughness of solids
Hardness and fracture toughness are some of the most important mechanical properties.
Here, we propose a simple model that uses only the elastic properties to calculate the …
Here, we propose a simple model that uses only the elastic properties to calculate the …
Modeling hardness of polycrystalline materials and bulk metallic glasses
Though extensively studied, hardness, defined as the resistance of a material to
deformation, still remains a challenging issue for a formal theoretical description due to its …
deformation, still remains a challenging issue for a formal theoretical description due to its …
Ultra-high temperature ceramics: Aspiration to overcome challenges in thermal protection systems
Ultra-high temperature ceramics (UHTCs) have played a significant role in fulfilling demands
for the thermal protection system (TPS) in the aerospace sector, however, a promising …
for the thermal protection system (TPS) in the aerospace sector, however, a promising …
Calculation of the lattice constant of solids with semilocal functionals
The exchange-correlation functionals of the generalized gradient approximation (GGA) are
still the most used for the calculations of the geometry and electronic structure of solids. The …
still the most used for the calculations of the geometry and electronic structure of solids. The …
Thermodynamic routes to novel metastable nitrogen-rich nitrides
Compared to oxides, the nitrides are relatively unexplored, making them a promising
chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides …
chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides …
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …
Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
EI Isaev, SI Simak, IA Abrikosov, R Ahuja… - Journal of applied …, 2007 - pubs.aip.org
Lattice dynamics of body-centered cubic (bcc) V b-VI b group transition metals (TM), and B 1-
type monocarbides and mononitrides of III b-VI b transition metals are studied by means of …
type monocarbides and mononitrides of III b-VI b transition metals are studied by means of …
Ab Initio Calculation of Elastic Constants of Ceramic Crystals
An effective computational scheme to calculate the complete set of independent elastic
constants as well as other structural parameters including bulk modulus, shear modulus …
constants as well as other structural parameters including bulk modulus, shear modulus …