Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Ab initio investigations of the phase stability in group IVB and VB transition metal carbides

(2016) Xiao-Xiang Yu et al.   COMPUTATIONAL MATERIALS SCIENCE

Influence of carbon vacancy formation on the elastic constants and hardening mechanisms in transition metal carbides

(2015) Xiao-Xiang Yu et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Gluing together metallic and covalent layers to form Ru2C under ambient conditions

(2015) Weiwei Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Investigation of exotic stable calcium carbides using theory and experiment

(2015) Yan-Ling Li et al.   Nature Communications

Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1−x

(2015) Yanhui Zhang et al.   Scientific Reports

Stoichiometry effect on the irradiation response in the microstructure of zirconium carbides

(2014) Yong Yang et al.   JOURNAL OF NUCLEAR MATERIALS

Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides

(2014) Z. T. Y. Liu et al.   PHYSICAL REVIEW B

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Influence of the Oxygen content on the thermal migration of Xenon in ZrCxO1−x

(2013) Y. Pipon et al.   JOURNAL OF NUCLEAR MATERIALS

Properties of zirconium carbide for nuclear fuel applications

(2013) Yutai Katoh et al.   JOURNAL OF NUCLEAR MATERIALS

Superstructural nanodomains of ordered carbon vacancies in nonstoichiometric ZrC0.61

(2012) Wentao Hu et al.   JOURNAL OF MATERIALS RESEARCH

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B