Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate

2020-01-05
Moon, Juhyuk
Kim, Seungchan
Akgül, Çağla
Bae, Sung-Chul
Clark, Simon Martin
Mechanical properties of synthesized sodium silicate mineral, Na-kanemite, was investigated by synchrotron-based high-pressure x-ray diffraction experiment and first-principles calculations. Under hydrostatic pressure, the 020 interlayer peak was substantially diffused while a new 011 peak formed at 0.4 GPa due to the reduction of Pbcn symmetry. Upon unloading, the diffused interlayer peak reappeared to its original position with a less peak intensity and the newly formed peak disappeared. This temporal but reversible phase instability related to the symmetry reduction, can be induced from the vibration effect of water molecules contained in interlayer region that can more significantly affect the structural response of crystals with poor crystallinity and stacking disorder. There is a good agreement of pressure response between experimental data and calculations using GGA functional. In addition, conducted analysis on bond variation revealed that contraction of thickness and distortion of Na layer under pressure which caused partial charge redistribution. Suggested elastic properties and charge data will be used to develop reliable force-field database for further molecular dynamics simulation and diagnose macroscopic impact from alkali-silicate reaction damaged structure. (C) 2019 The Authors. Published by Elsevier Ltd.
MATERIALS & DESIGN

Suggestions

Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Optical properties of (Ga2Se3)(0.)(75) - (Ga2S3)(0.)(25) single crystals by spectroscopic ellipsometry
Işık, Mehmet; Hasanlı, Nızamı; Gasanova, L. (Elsevier BV, 2019-05-01)
Structural and optical properties of 75 mol % Ga2Se3 - 25 mol % Ga2S3 system of single crystals were investigated by experimental techniques of x-ray diffraction (XRD), energy dispersive spectroscopy, Raman spectroscopy and ellipsometry. XRD pattern indicated that the studied compound has crystalline nature with cubic structure. Vibrational modes in the crystal were revealed using Raman spectroscopy experiments in the 90-450 cm(-1) frequency range and nine modes were observed in the spectrum. Ellipsometry m...
Electrical conductivity and Hall mobility in p-type TlGaSe2 crystals
Qasrawi, AF; Hasanlı, Nızamı (Elsevier BV, 2004-07-02)
Systematic dark electrical conductivity and Hall mobility measurements have been carried out in the temperature range of 200-350 K on p-type TlGaSe2 crystals. The analysis of the temperature-dependent electrical conductivity and carrier concentration reveals the extrinsic type of conduction with an acceptor impurity level located at 0.33 eV, and donor and acceptor concentrations of 9.0 x 10(15) and 1.3 x 10(16) cm(-3), respectively. A hole and electron effective masses of 0.520m(0) and 0.325m(0), respective...
Optical characteristics of Bi12SiO20 single crystals by spectroscopic ellipsometry
Isik, M.; Delice, S.; Nasser, H.; Hasanlı, Nızamı; Darvishov, N. H.; Bagiev, V. E. (Elsevier BV, 2020-12-01)
Structural and optical characteristics of Bi12SiO20 single crystal grown by the Czochralski method were investigated by virtue of X-ray diffraction (XRD) and spectroscopic ellipsometry measurements. XRD analysis indicated that the studied crystal possesses cubic structure with lattice parameters of a = 1.0107 nm. Spectral dependencies of several optical parameters like complex dielectric constant, refractive index, extinction and absorption coefficients were determined using ellipsometry experiments perform...
Experimental investigation and modeling of dropwise condensation on a horizontal gold coated tube /
Serdar, Orhan; Yamalı, Cemil; Department of Mechanical Engineering (2004)
The phenomenon dropwise condensation on a horizontal gold coated tube is investigated by both analytical and experimental methods in this study. A computer program is prepared to calculate the dropwise condensation heat transfer rate on the horizontal gold coated tube. An experimental setup was also manufactured to measure the dropwise condensation heat transfer rate. The effects of flow rate, temperature of cooling water and also steam to wall temperature difference have been analytically investigated by u...
Citation Formats
J. Moon, S. Kim, Ç. Akgül, S.-C. Bae, and S. M. Clark, “Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate,” MATERIALS & DESIGN, pp. 0–0, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/46404.