159 citations · 993 across the 34 of their papers we have counts for
13 papers · 1 filter
Halogen Chains with One-Dimensional Semi-Metallic Electronic Structure and Peierls Physics in Polymorphs of Na4X5 (X = I, Br, Cl) Compounds
Yuqing Yin, Nityasagar Jena, Florian Knoop +16
Since the pioneering works of Peierls, one-dimensional materials have attracted great attention. Still, the synthesis of truly monoatomic chains remains elusive. In this study, we…
No evidence of isostructural electronic transitions in compressed hydrogen
L. Dubrovinsky, N. Dubrovinskaia, M. I. Katsnelson
Ji et al. report performing X-ray diffraction on hydrogen compressed to over 250 GPa (https://doi.org/10.1038/s41586-019-1565-9). It is a remarkable technical achievement. However,…
Autocatalytic mechanism of pearlite transformation in steel
I. K. Razumov, Yu. N. Gornostyrev, M. I. Katsnelson
A model of pearlite colony formation in carbon steels with ab-initio parameterization is proposed. The model describes the process of decomposition of austenite and cementite forma…
Misfit stabilized embedded nanoparticles in metallic alloys
Yu. N. Gornostyrev, M. I. Katsnelson
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a st…
Melting of graphene: from two to one dimension
K. V. Zakharchenko, Annalisa Fasolino, J. H. Los +1
The high temperature behaviour of graphene is studied by atomistic simulations based on an accurate interatomic potential for carbon. We find that clustering of Stone-Wales defects…
Bending modes, elastic constants and mechanical stability of graphitic systems
G. Savini, Y. J. Dappe, S. Öberg +3
The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, w…