DFT-based thermodynamic stabilities of the ternary compounds and calculation of the system U-B-C

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F25%3A00142821" target="_blank" >RIV/00216224:14310/25:00142821 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S092583882502153X" target="_blank" >https://www.sciencedirect.com/science/article/pii/S092583882502153X</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2025.180592" target="_blank" >10.1016/j.jallcom.2025.180592</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT-based thermodynamic stabilities of the ternary compounds and calculation of the system U-B-C

Popis výsledku v původním jazyce

Based on experimental data for (a) the isothermal section at 1600°C, (b) the melting points of UBC and UB2C as well as (c) for the energy of formation of the aforementioned two ternary compounds, which were calculated from density functional theory (DFT), the thermodynamic phase equilibria in the ternary system have been calculated i.e. phase relations have been defined for the isothermal sections at 1600°C, 1800°C, 2000°C, 2200°C, 2400°C and for four isopleths B - UC, U - B4C, UB2 - UC2, and B4C - UC. The equilibrium solidification path of alloys is outlined in a liquidus surface and a Schultz-Scheil diagram. The thermodynamic modelling perfectly complies with the phase equilibria observed experimentally, with the relevant homogeneity regions of the binary and ternary phases, as well as with the regions of primary crystallization of the ternary solid phases, UB1-xC1+x and UB2C. Due to the two-phase equilibria formed between the ternary compounds and between binary borides and carbides, we neither observe compatibility between uranium metal and B4C, nor between B4C and UC. Applying the Vienna Ab initio Simulation Package VASP for density-functional-theory (DFT) based first-principles calculations, the compounds UBC, UB2C (high and low temperature modifications) as well as the hypothetical compounds "U2B2C3" and "U3B2C3", which both adopt the structure of the Th-homologues, were studied. In all cases the crystal structures were fully relaxed by optimizing total energy and strain. Because of the heavy element U, spin-orbit coupling (SOC) was included in the DFT calculations. The resulting total energies serve as basis for deriving the enthalpy of formation at zero Kelvin. Electron densities of states (eDOS) are presented as well as results for magnetic moments, which are in the range of ∼0.2 to ∼1.7 μB.

Název v anglickém jazyce

DFT-based thermodynamic stabilities of the ternary compounds and calculation of the system U-B-C

Popis výsledku anglicky

Based on experimental data for (a) the isothermal section at 1600°C, (b) the melting points of UBC and UB2C as well as (c) for the energy of formation of the aforementioned two ternary compounds, which were calculated from density functional theory (DFT), the thermodynamic phase equilibria in the ternary system have been calculated i.e. phase relations have been defined for the isothermal sections at 1600°C, 1800°C, 2000°C, 2200°C, 2400°C and for four isopleths B - UC, U - B4C, UB2 - UC2, and B4C - UC. The equilibrium solidification path of alloys is outlined in a liquidus surface and a Schultz-Scheil diagram. The thermodynamic modelling perfectly complies with the phase equilibria observed experimentally, with the relevant homogeneity regions of the binary and ternary phases, as well as with the regions of primary crystallization of the ternary solid phases, UB1-xC1+x and UB2C. Due to the two-phase equilibria formed between the ternary compounds and between binary borides and carbides, we neither observe compatibility between uranium metal and B4C, nor between B4C and UC. Applying the Vienna Ab initio Simulation Package VASP for density-functional-theory (DFT) based first-principles calculations, the compounds UBC, UB2C (high and low temperature modifications) as well as the hypothetical compounds "U2B2C3" and "U3B2C3", which both adopt the structure of the Th-homologues, were studied. In all cases the crystal structures were fully relaxed by optimizing total energy and strain. Because of the heavy element U, spin-orbit coupling (SOC) was included in the DFT calculations. The resulting total energies serve as basis for deriving the enthalpy of formation at zero Kelvin. Electron densities of states (eDOS) are presented as well as results for magnetic moments, which are in the range of ∼0.2 to ∼1.7 μB.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

1873-4669

Svazek periodika

1028

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

180592

Kód UT WoS článku

001487806600001

EID výsledku v databázi Scopus

2-s2.0-105004188073