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BAHADIR SALMANKURT
Articles written in Bulletin of Materials Science
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Volume 46 All articles Published: 20 April 2023 Article ID 0081
First-principles calculations based on density functional theory have been used to explore the structural, mechanical, vibrational and thermal properties of Nodal-Line Semimetal CaAgX (X = P, As) for the first time in detail. Firstly, lattice parameters are obtained, and it is found that they are in excellent agreement with previous experimental data. The calculated elastic constants for hexagonal structures satisfy mechanical stability conditions. Thus, using elasticconstants, bulk modulus, B/G ratio, shear ratio, Poisson’s ratio, Debye temperature and minimum thermal conductivity have been calculated. An attentive investigation of elastic and mechanical properties reveals that these compounds arebrittle, and the hardest one is CaAgP, which also has the highest thermal conductivity. Also, the ionic character is dominant in the bonding mechanism for all the studied materials. These materials are also dynamically stable becausenegative frequencies have not been observed. Lastly, CaAgP reaches the Dulong–Petit limit (${\cong}$75 J mol$^{–1}$ K) slower than CaAgAs, which agrees with previous experimental study results.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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