Aleksey N. Kolmogorov

Theoretical study of metal borides stability

We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73, 180501(R) (2006)]. According to previous studies synthesized lithium monoboride

Possible routes for synthesis of new boron-rich Fe–B and Fe1−xCrxB4 compounds

(\mathrm{Li}{\mathrm{B}}_{y})

Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B 2

tends to be boron deficient

Thermodynamic stabilities of ternary metal borides : An ab initio guide for synthesizing layered superconductors

(y=0.8\char21{}1.0)

Stability and superconductivity of Ca-B phases at ambient and high pressure

, however, the mechanism leading to this phenomenon is not fully understood. We use a simple model to simulate this compound with ab initio methods and discover that the boron-deficient lithium monoboride is a remarkable adaptive binary alloy: it has virtually no energy barriers to change its composition post synthesis within a small but finite range of

BaSn2 : A wide-gap strong topological insulator

y

Size versus electronic factors in transition metal carbide and TCP phase stability

at zero temperature. Having demonstrated that the model well explains the experimentally observed off-stoichiometry, we next compare the

Structure, bonding, and possible superhardness of CrB4

\mathrm{Li}{\mathrm{B}}_{y}

Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles

and MS-LiB phases and find that the latter have lower formation enthalpy under high pressures. We also systematically investigate the stability of MS phases for a large class of metal borides. Our results suggest that MS noble-metal borides are less unstable than the corresponding

Theory of structural trends within 4d and 5d transition metal topologically close-packed phases

\mathrm{Al}{\mathrm{B}}_{2}