Articles written in Bulletin of Materials Science
Volume 35 Issue 4 August 2012 pp 665-672
The structure, thermodynamic and elastic properties of magnesium silicate (MgSiO3) post-perovskite at high pressure are investigated with quasi-harmonic Debye model and
Volume 37 Issue 3 May 2014 pp 549-552
The structure and pressure-induced phase transitions for CdSe are investigated using first-principles calculations. The pressure-induced phase transition sequence WZ/ZB $\to$ Rs $\to$ 𝐶𝑚𝑐𝑚 $\to$ CsCl for CdSe is drawn reasonably for the fist time, the corresponding transition pressures are 3.8, 29 and 107 GPa, respectively and the intermediate states between the 𝐶𝑚𝑐𝑚 structure and the CsCl structure should exist.
Volume 39 Issue 5 September 2016 pp 1319-1325
Atomistic simulation was carried out to study the structural and elastic properties of MgCO$_3$ magnesite within the pressure range of the Earth’s mantle based on a novel force field. The lattice parameters and elasticconstants as a function of pressure up to 150 GPa are calculated. The results are in good agreement with the available experimental data and previous theoretical results, showing no phase transition over the pressure range of interest. We also found that magnesite exhibits a strong anisotropy throughout the lower mantle and that the nature of the anisotropy changes significantly with depth.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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