Interface-level thermodynamic stability diagram for in situ internal oxidation of Ag(SnO2)p composites

Abstract

We present a combined experimental and theoretical study on interfacial structure and thermodynamics in internally oxidized Ag(SnO 2 ) p composites. The orientation relation between in situ formed SnO 2 particles and the silver matrix was characterized using high-resolution transmission electron microscopy techniques. First-principles energetic calculations were then performed to predict the equilibrium interface structures and corresponding adhesion properties as functions of temperature and oxygen partial pressure. All results were combined to construct the interface-level thermodynamic stability diagram, for guiding the optimal design of internal oxidation parameters.

Which Oxide for Low-Emissivity Glasses? First-Principles Modeling of Silver Adhesion

“…The two SnO 2 planes have an affinity for silver comparable to that of the nonpolar ZnO with W 12 values of 0.9 and 1.2 J m –2 computed for the (110) and (100) surface planes, respectively. These values are consistent with other reported data using first-principles calculations . Finally, the adhesion between silver and ZrO 2 surfaces cranks up from 0.06 to 2.88 J m –2 when going from the (111) to the (100) surface, underlining the role of the crystal face on adhesion.…”

“…These values are consistent with other reported data using firstprinciples calculations. 38 Finally, the adhesion between silver and ZrO 2 surfaces cranks up from 0.06 to 2.88 J m −2 when going from the (111) to the (100) surface, underlining the role of the crystal face on adhesion. In order to rationalize these data, we investigated the electronic properties at the interface between the two layers.…”

“…34−36 Different surface reconstruction processes have been suggested for this face. 37,38 Here, we considered for (110) only a bulk terminated face with bridging oxygen atoms at the top. The (100) face is nonpolar with tin and oxygen atoms present on the surface in a stoichiometric ratio.…”

“…From the bulk, we prepared the (100) and (110) surfaces, i.e., the natural growing faces of SnO 2 . The (110) surface is thermodynamically the most stable among the two. − Different surface reconstruction processes have been suggested for this face. , Here, we considered for (110) only a bulk terminated face with bridging oxygen atoms at the top. The (100) face is nonpolar with tin and oxygen atoms present on the surface in a stoichiometric ratio.…”

High-temperature hydrogenation behaviour of bulk titanium silicon carbide

“…The calculation results demonstrate that 2Ti3Si site possesses the most stable hydrogen interstitial with the formation energy of −1.83 eV, followed by 3Ti3Si site (−1.73 eV) and 3TiSi site (−1.48 eV). Further, the interlayer bonding strength of Ti–Si atom layers is calculated by means of the work of separation ( Wsep ) 35 for assessing the influence of hydrogen interstitial on the structure stability of Ti 3 SiC 2 (Fig. 5).…”