Phase stability and transformations in NiTi from density functional theory calculations

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

Mechanical properties and phase stability of monoborides using density functional theory calculations

We compute the structural energies, elastic constants, and stacking fault energies, and investigate the phase stability of monoborides with different compositions (X1 1−xX 2 x)B (X = Ti/Fe/Mo/Nb/V) using density functional theory in order to search for Ti monoborides with improved mechanical properties. Our computed Young’s modulus and Pugh’s modulus ratio, which correlate with stiffness and to...

Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations.

We have investigated aqueous Al-dimer complexes using density functional theory methods (e.g. the B3LYP exchange-correlation functional and the 6-311++G(d,p) basis set). In these calculations interactions between the Al(3+) cations and the H(2)O or OH(-) coordinating ligands are considered explicitly while the second hydration shell and remaining solvent are treated as a continuum under the IEF...

Density Functional Calculations of Pressure-Induced Phase Transformations of Group II Element Nitrides, Nitridosilicates and Nitridophosphates