TY - JOUR
T1 - Thermal, mechanical, and electronic properties of glycine-sodium nitrate crystal
AU - Hernández-Paredes, J.
AU - Glossman-Mitnik, Daniel
AU - Hernández-Negrete, O.
AU - Esparza-Ponce, H.
AU - Alvarez R, M. E.
AU - Rodríguez Mijangos, R.
AU - Duarte-Moller, A.
N1 - Funding Information:
Authors acknowledge Roal Torres and Daniel Lardizaval (Centro de Investigación en Materiales Avanzados S.C.) for their technical support and Marco Gallo for his valuable comments about computational methods. J. Hernández-Paredes gratefully acknowledge a doctoral fellowship provided by CONACYT (National Council of Science and Technology in México).
PY - 2008/8
Y1 - 2008/8
N2 - Glycine-sodium nitrate, C2H5N2NaO5 (GSN), crystals were grown from aqueous solutions by slow cooling with a temperature lowering rate of 1 °C/day in the range of 40-22 °C. These crystals were analyzed by differential thermal and thermogravimetric analysis (DTA-TGA) and mechanical hardness tester in order to obtain their thermal and mechanical properties. Mechanical characterization was done by studying the variation of microhardness with applied load. The dielectric properties of GSN were calculated by using the CASTEP code within the framework of the generalized gradient approximation (GGA). For better understanding of the optical properties of GSN, the second derivative of ε2(E) was evaluated. DTA-TGA analysis showed that the material has a thermal stability up to 198 °C. The microhardness test was carried out for several faces of GSN crystals, and the tests revealed a load dependence to hardness. Analysis of the second derivative of ε2(E) allowed to obtain better resolution of the electronic transitions involving the energy bands. Besides, a theoretical representation of the orbitals' energy diagram was obtained. A discussion about the relation of structure-properties and molecular character of GSN is presented here.
AB - Glycine-sodium nitrate, C2H5N2NaO5 (GSN), crystals were grown from aqueous solutions by slow cooling with a temperature lowering rate of 1 °C/day in the range of 40-22 °C. These crystals were analyzed by differential thermal and thermogravimetric analysis (DTA-TGA) and mechanical hardness tester in order to obtain their thermal and mechanical properties. Mechanical characterization was done by studying the variation of microhardness with applied load. The dielectric properties of GSN were calculated by using the CASTEP code within the framework of the generalized gradient approximation (GGA). For better understanding of the optical properties of GSN, the second derivative of ε2(E) was evaluated. DTA-TGA analysis showed that the material has a thermal stability up to 198 °C. The microhardness test was carried out for several faces of GSN crystals, and the tests revealed a load dependence to hardness. Analysis of the second derivative of ε2(E) allowed to obtain better resolution of the electronic transitions involving the energy bands. Besides, a theoretical representation of the orbitals' energy diagram was obtained. A discussion about the relation of structure-properties and molecular character of GSN is presented here.
KW - A. Optical material
KW - B. Crystal growth
KW - C. Thermogravimetric analysis
KW - C. ab initio calculations
UR - http://www.scopus.com/inward/record.url?scp=48149107713&partnerID=8YFLogxK
U2 - 10.1016/j.jpcs.2008.02.010
DO - 10.1016/j.jpcs.2008.02.010
M3 - Artículo
SN - 0022-3697
VL - 69
SP - 1974
EP - 1979
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
IS - 8
ER -