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## Metastable States of Warm Dense Hydrogen

Doklady Physics. 2018. Vol. 63. No. 8. P. 313-316.

Translator: A. Sin`ko

Warm dense hydrogen is investigated by the ab initio molecular dynamics method near the fluid–

fluid phase transition. The metastable states are calculated along isotherms of 700 and 1000 K. The obtained

pressure ranges of metastable states are 0.47 and 0.32 Mbar, respectively. Their existence indicates that this

transition is a first-order phase transition.

Orekhov N. D., Ostroumova G., Stegailov V., Carbon 2020 Vol. 170 P. 606-620

Molecular dynamics with reactive interatomic potentials is the only computationally feasible approach for modeling at the atomistic level the formation of carbon nanoparticles from gas state. Such models require thousands of atoms and millions of time steps that is beyond the current capabilities of first principles electronic structure calculations. A continuously growing variety of available ...

Added: October 31, 2020

Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

Gerasimov I., Losev T., Evgeny Yu. Epifanov et al., Science 2022 Vol. 377 No. 6606 Article eabq3385

Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow ...

Added: September 25, 2022

T.V. Pavlova, S.L. Kovalenko, K.N. Eltsov, Journal of Physical Chemistry C 2020 Vol. 124 No. 15 P. 8218-8224

The structures formed by propylene adsorption on Ni(111) at room temperature are determined by a combination of scanning tunneling microscopy and density functional theory. As a result of the interaction with the Ni(111) surface, propylene molecules are dehydrogenated and coupled into linear hydrocarbon chains. The length of the chains varies from 8 to 60 Å, ...

Added: December 7, 2020

Bondarenko G.G., Volobuev I. V., Eriskin A. A. et al., Russian Metallurgy (Metally) 2017 No. 9 P. 735-740

Deuteron and proton elastic recoil detection analysis is used to study the accumulation and redistribution of deuterium and hydrogen in assemblies of two high-pure zirconium or titanium foils upon pulsed action of high-temperature deuterium plasma (PHTDP) in a plasma-focus installation PF-4. It is noted that, under the action of PHTDP, an implanted deuterium and hydrogen ...

Added: December 14, 2017

S.L. Kovalenko, T.V. Pavlova, B.V. Andryushechkin et al., Physics of Wave Phenomena 2020 Vol. 28 No. 3 P. 293-298

Nickel-doped graphene has been synthesized from propylene on the Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene synthesis on the Ni(111) surface by both chemical vapor deposition (CVD) and temperature-programmed growth (TPG); apparently, they are always present in graphene ...

Added: December 7, 2020

Komarov N. S., B. V. Andryushechkin, T. V. Pavlova, Surface Science 2016 Vol. 651 P. 112-119

Iodine adsorption on the Ni(111) surface has been studied in ultra-high vacuum conditions with scanning tunneling microscopy (STM), Auger electron spectroscopy (AES), low-energy electron diffraction (LEED) and density functional theory (DFT) calculations. At the first stage of adsorption, iodine was found to form a simple commensurate v3×v3R30∘ structure at the coverage of 0.33 ML. According ...

Added: February 26, 2018

Smirnov Grigory, Stegailov Vladimir, Lobachevskii Journal of Mathematics 2017 Vol. 38 No. 5 P. 974-977

The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials ...

Added: January 29, 2018

Fleita D., Norman Genri E., Pisarev Vasily V., Journal of Physics: Conference Series 2018 Vol. 946 No. 1 P. 012102-1-012102-7

This paper discusses the results of the application method of spatial correlation functions on a glass-forming liquid of a pure metal melt by performing molecular dynamics simulations. We define a high-order correlation function that quantifies a spatial correlation of single-particle displacements in liquids and amorphous systems. Time dependencies of the different 4-point spatial functions for ...

Added: October 31, 2018

Norman G., Saitov I., Journal of Physics: Conference Series 2016 Vol. 774 No. 012015 P. 1-8

An analysis is presented of experimental data where fluid–fluid phase transitions are observed for different substances at high temperatures with triple points on melting curves. Viscosity drops point to the structural character of the transition, whereas conductivity jumps remind of both semiconductor-to-metal and plasma nature. The slope of the phase equilibrium dependencies of pressure on ...

Added: March 30, 2017

Merkulov O. V., Shamsutov I. V., Ryzhkov M. A. et al., Journal of Alloys and Compounds 2023

Crystal structure and thermoelectric characteristics of the donor-doped CaMnO3–δ are
significantly affected by doping elements and by oxygen exchange with ambient air occurring at
temperatures above 700 K. To investigate the role of dopants and oxygen nonstoichiometry in
thermoelectric phenomena, polycrystalline Ca0.95Bi0.025Y0.025MnO3–δ was synthesized and the
obtained temperature dependences of thermal and electronic parameters were studied by DFT
calculation method. ...

Added: March 29, 2023

T.V. Pavlova, B. V. Andryushechkin, G.M. Zhidomirov, Journal of Physical Chemistry C 2016 Vol. 120 No. 5 P. 2829-2836

First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl2 dissociation, adsorption, diffusion, association, and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl2, ...

Added: February 26, 2018

Kuksin A., Rokhmanenkov A., Stegailov V., Physics of the Solid State 2013 Vol. 55 No. 2 P. 367-372

The solution energy of H and He in various interstitial and substitution positions in the hcp lattice of α-Ti has been calculated based on the method of electron density functional. The lowest solution energy of He corresponds to the basal octahedral position and that of H corresponds to the octahedral position (next in energy is ...

Added: March 24, 2014

Pavlova T., Physical Chemistry Chemical Physics 2020 Vol. 22 P. 21851-21857

Hydrogen can be inserted into Si(100)-2 × 1-H during surface preparation or during the hydrogen desorption lithography used to create atomic-scale devices. Here, a hydrogen atom inserted into a hydrogen monolayer on the Si(100)-2 × 1 surface has been studied using density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge ...

Added: November 2, 2020

Дидык А. Ю., Bondarenko G., Eriskin A. A. et al., / Объединенный институт Ядерных Исследований. Серия "Сообщения Объединенного института ядерных исследований Дубна". 2015.

The distribution of deuterium and hydrogen in Zr, Ni and Ti foil assemblies when exposed to pulsed high-temperature plasma of deuterium ...

Added: August 10, 2015

Norman G., Saitov I., Sartan R., Interfacial Phenomena and Heat Transfer 2017 Vol. 5 No. 3 P. 165-171

Warm dense hydrogen is investigated by ab initio molecular dynamics simulations in the region of fluid–fluid phase
transition. The method of getting adjacent metastable states is developed. The metastable states are successfully obtained in the region of densities from 0.920 to 0.970 g/cm3 and pressures from 1850 kbar to 2150 kbar along an example of 1000K ...

Added: June 15, 2018

Norman G., Saitov I., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2016 Vol. 94 No. 043202 P. 043202-1-043202-8

We provide theoretical analysis of the reflectance of shock-compressed plasmas and warm dense matter for normal incidence of laser radiation as well as for the dependence of s- and p-polarized reflectivity on the incidence angle. The self-consistent approach for the calculation of the optical and electronic properties of warm dense matter and nonideal plasmas developed ...

Added: March 30, 2017

V. E. Antonov, Bazhenov A. V., Bashkin I. O. et al., Journal of Surface Investigation 2020 Vol. 14 No. 5 P. 995-1002

This paper is a brief summary of the results of long-term experimental studies of C60Hx hydrofullerites
with a hydrogen content of up to x ~ 60 or more, obtained by loading C60 fullerites with hydrogen at
pressures up to 9 GPa and temperatures up to 500°C. Basically, this is an overview of already published data.
Some results for ...

Added: November 17, 2021

Kolokolov I., Lebedev V., Gamba A. et al., Journal of Statistical Mechanics: Theory and Experiment 2009 P. P02019

Cell polarization plays a central role in the development of complex
organisms. It has been recently shown that cell polarization may follow from
the proximity to a phase separation instability in a bistable network of chemical
reactions. An example which has been thoroughly studied is the formation of
signaling domains during eukaryotic chemotaxis. In this case, the process of
domain ...

Added: February 7, 2017

Nagaev K., Маношин А. А., Physical Review B: Condensed Matter and Materials Physics 2020 Vol. 102 Article 155411

We calculate the electrical and thermal conductivity of a two-dimensional electron gas with strong spin-orbit
coupling in which the scattering is dominated by electron-electron collisions. Despite the apparent absence of
Galilean invariance in the system, the two-particle scattering does not affect the electrical conductivity above
the band-crossing point where both helicity bands are filled. Below the band-crossing point ...

Added: October 14, 2021

Alfimov M., Litvinov A., Journal of High Energy Physics 2022 No. 01 Article 43

We study regularization scheme dependence of beta-function for sigma models with two-dimensional target space. Working within four-loop approximation, we conjecture the scheme in which the beta-function retains only two tensor structures up to certain terms containing zeta_3. Using this scheme, we provide explicit solutions to RG flow equation corresponding to Yang-Baxter- and lambda-deformed SU(2)/U(1) sigma ...

Added: February 1, 2022

M.Yu. Kagan, JETP Letters 2016 Vol. 103 No. 11 P. 728-738

In this short review, we first discuss the results, which are mainly devoted to the generalizations of the famous Kohn–Luttinger mechanism of superconductivity in purely repulsive fermion systems at low electron densities. In the context of repulsive-U Hubbard model and Shubin–Vonsovsky model we consider briefly the superconducting phase diagrams and the symmetries of the order parameter ...

Added: November 18, 2016

Katushkina O. A., Quemerais E., Izmodenov V.V. et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 2017 Vol. 122 No. 11 P. 10921-10937

In this work, we present for the first time the Lyman α intensities measured by Voyager 1/UVS in 2003–2014 (at 90–130 AU from the Sun). During this period Voyager 1 measured the Lyman α emission in the outer heliosphere at an almost fixed direction close to the upwind (i.e.“ toward the interstellar flow). The data show an unexpected behavior in 2003–2009: the ...

Added: January 26, 2018

Min Namkung, Younghun K., Scientific Reports 2018 Vol. 8 No. 1 P. 16915-1-16915-18

Sequential state discrimination is a strategy for quantum state discrimination of a sender’s quantum
states when N receivers are separately located. In this report, we propose optical designs that can
perform sequential state discrimination of two coherent states. For this purpose, we consider not
only binary phase-shifting-key (BPSK) signals but also general coherent states, with arbitrary prior
probabilities. Since ...

Added: November 16, 2020

Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1

To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...

Added: February 21, 2023