Our understanding of defects in materials science has changed tremendously over the last
century. While 100 years ago they were often ignored by scientists, nowadays they are in the …

First-principles calculations are combined with a statistical–mechanical model to predict the
equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function …

In this study, an ab initio molecular dynamics method is employed to compare the responses
of SiC, TiC and ZrC to low energy irradiation. It reveals that C displacements are dominant in …

ZrC and TiC have been proposed to be alternatives to SiC as fuel-cladding and structural
materials in nuclear reactors due to their strong radiation tolerance and high thermal …

We performed first principle calculations to investigate pressure dependency of mechanical
and thermal properties of TiC and ZrC through their correlation with elastic constants and …

Transition metal carbides with NaCl-structure have long been in focus for the design of
hydrogen embrittlement (HE) resistant high strength steels. While previous studies …

Sub-stoichiometric interstitial compounds, including binary transition metal carbides (MC1−
x), maintain structural stability even if they accommodate abundant anion vacancies. This …

In the framework of the using carbide materials as alternative nuclear fuel cladding material,
an investigation has been performed to obtain neutronic, mechanical and thermodynamic …

A combinatorial approach is employed to investigate the atomic and electronic structures of
a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the …

Zirconium carbide has a wide range of substoichiometry facilitated by varying numbers of
carbon vacancies. Most experimental studies consider a solid solution of carbon and …