Ab-initio investigations on dynamical and lattice thermal behaviours of ThC

Sahafi, M H; Mahdavi, Mohammad

doi:10.1007/s12034-021-02371-z

Bull Mater Sci

2021

DOI: 10.1007/s12034-021-02371-z

|View full text |Cite

Ab-initio investigations on dynamical and lattice thermal behaviours of ThC

M H Sahafi

Mohammad Mahdavi

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2022

2024

Publication Types

Select...

Article4

Relationship

Self Cite0

Independent4

Authors

Journals

Cited by 4 publications

(1 citation statement)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Phonon propertiesPhonons are discrete quanta of vibrational energy that exist within a regular crystal lattice and propagate at sound velocity[27][28][29][30]. The phonon dispersion relationships elucidatepertinent physical occurrences, including but not limited to Umklapp scattering and the velocity of elastic waves.…”

mentioning

confidence: 99%

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor

Sahafi,

Cholaki

2023

Jonra

View full text Add to dashboard Cite

By using density functional theory and the ab initio method for projector augmented wave pseudopotential parameterization, the mechanical and phonon properties of UO in the rock-salt phase have been systematically calculated. At null pressure and temperature, the obtained lattice constant is in good agreement with the experimental one. Mechanical stability is confirmed because the positive elastic constants meet the Born-Huang criteria. Mechanical properties including bulk modulus, shear modulus, and Young's modulus are evaluated using the Voigt-Reuss-Hill approximation. The value of Poisson's ratio (v) is nearly 0.36, which shows that this compound has an ionic bond and interatomic forces within the crystal are central. The elasticity analysis of the Kleinman parameter reveals that bond bending is dominant within the substructure of UO. The vibrational density of states and phonon dispersion are investigated through the linear response approach. The results show the dynamical stability of crystalline structure due to the inexistence of virtual frequencies in dispersion relations.

show abstract

mentioning

confidence: 99%

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor

Sahafi,

Cholaki

2023

Jonra

View full text Add to dashboard Cite

show abstract

First-principles investigation of phonon spectrum, elastic, mechanical and thermophysical characteristics of an actinide-oxide ceramic

Sahafi

2023

Journal of Solid State Chemistry

View full text Add to dashboard Cite

First-principles calculations to investigate phonon dispersion, mechanical, elastic anisotropy and thermodynamic properties of an actinide-pnictide ceramic at high pressures/temperatures

Sahafi,

Cholaki,

Bashir

2024

Results in Physics

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

hi@scite.ai

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Ab-initio investigations on dynamical and lattice thermal behaviours of ThC

Cited by 4 publications

References 30 publications

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor

First-principles investigation of phonon spectrum, elastic, mechanical and thermophysical characteristics of an actinide-oxide ceramic

First-principles calculations to investigate phonon dispersion, mechanical, elastic anisotropy and thermodynamic properties of an actinide-pnictide ceramic at high pressures/temperatures

Contact Info

Product

Resources

About