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Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine.
Molecules
October 2024
Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University in Warsaw, 01-038 Warsaw, Poland.
Article Synopsis
- This study explores how pressure affects the thermal and mechanical characteristics of solid bromine using density functional theory (DFT) and the quasi-harmonic approximation (QHA).
- At normal pressure, bromine exists as a molecular crystal, but it's expected to change forms under increasing pressure, particularly showing a bandgap closure at 80 GPa and a phase transition at 90 GPa.
- The research highlights the substantial influence of pressure on various properties of bromine, including free energy, thermal expansion, bulk modulus, and stability, offering valuable insights for future experiments and studies in similar extreme conditions.
Ab-initio insights into the mechanical, phonon, bonding, electronic, optical and thermal properties of hexagonal WN for prospective applications.
Heliyon
July 2024
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh.
We thoroughly investigated the structural, mechanical, electronic, vibrational, optical, thermodynamic, and a number of thermophysical properties of WN compound through first-principles calculations using the DFT based formalism The calculated structural parameters show very good agreement with the available theoretical and experimental results. The mechanical and dynamical stabilities of this compound have been investigated theoretically from the elastic constants and phonon dispersion curves. The Pugh's and Poisson's ratios of WN are located quite close to the brittle/ductile borderline.
View Article and Find Full Text PDFOn the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K.
J Chem Phys
July 2024
Leiden Institute of Chemistry, Gorlaeus Building, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
We construct the effective Hartree potential for H2 on Cu(111) as introduced in our earlier work [Dutta et al., J. Chem.
View Article and Find Full Text PDFAb initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure.
J Chem Phys
June 2024
International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy.
We present the ab initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and electronic thermal excitation contributions to the free energy. The quasi-harmonic temperature-dependent elastic constants are calculated and compared with existing experiments and with the quasi-static approximation. We find that the quasi-harmonic approximation allows for a much better interpretation of the experimental data, confirming the trend found previously in other metals.
View Article and Find Full Text PDFThermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations.
J Chem Phys
May 2024
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
Fe, Cr, and W are important elements in the alloys of in-reactor materials and operate in high-temperature environments with thermal expansion. Their tritium-impeding abilities are crucial to the radiation safety of various nuclear reactors. In this study, first-principles density functional theory is combined with quasi-harmonic approximation to evaluate factors that can affect the interstitial formation energy and diffusion coefficient of hydrogen isotopes in body-centered cubic (BCC) Fe, Cr, and W, including thermal expansion, metal host lattice vibrations, phonon density-of-states (pDOS) coupling diffusing atoms, and isotope effects.
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