{"title":"First-principles investigation on the mechanical, dynamical and thermodynamic properties of some B12-based compounds under hydrostatic pressure","authors":"Merve Ozcan , Suleyman Cabuk","doi":"10.1016/j.ssc.2025.115826","DOIUrl":null,"url":null,"abstract":"<div><div>The mechanical, dynamical, and thermodynamic properties of some B<sub>12</sub>-based compounds with a rhombohedral structure were studied by the first-principles method from P = 0–350 GPa. The elastic moduli, Poisson's ratio, crystal anisotropy, Vickers hardness, fracture toughness, and Debye temperature of all compounds were calculated using elastic constants. We found that the calculated Debye temperatures were above 1075 K for all compounds, indicating that the examined materials were quite hard. Although all compounds exhibited a brittle structure depending on the B<sub>H</sub>/G<sub>H</sub> ratio at ambient pressure, they exhibited ductile structures with increasing pressure. Although all compounds exhibited a brittle structure depending on the B<sub>H</sub>/G<sub>H</sub> ratio at ambient pressure. Soft modes were not observed in the phonon distribution curves calculated at ambient pressure, and all compounds were dynamically stable. The entropy, heat capacity, free energy, and internal energy functions representing the thermodynamic properties of the compounds depending on the temperature were computed. Predictions are made for many physical quantities of some B<sub>12</sub>-based compounds for which no experimental data are available.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115826"},"PeriodicalIF":2.1000,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109825000018","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
The mechanical, dynamical, and thermodynamic properties of some B12-based compounds with a rhombohedral structure were studied by the first-principles method from P = 0–350 GPa. The elastic moduli, Poisson's ratio, crystal anisotropy, Vickers hardness, fracture toughness, and Debye temperature of all compounds were calculated using elastic constants. We found that the calculated Debye temperatures were above 1075 K for all compounds, indicating that the examined materials were quite hard. Although all compounds exhibited a brittle structure depending on the BH/GH ratio at ambient pressure, they exhibited ductile structures with increasing pressure. Although all compounds exhibited a brittle structure depending on the BH/GH ratio at ambient pressure. Soft modes were not observed in the phonon distribution curves calculated at ambient pressure, and all compounds were dynamically stable. The entropy, heat capacity, free energy, and internal energy functions representing the thermodynamic properties of the compounds depending on the temperature were computed. Predictions are made for many physical quantities of some B12-based compounds for which no experimental data are available.
期刊介绍:
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.