The multicomponent oxide glass as a statistical ensemble of neighboring glassy compounds in the composition space

Abstract

The rapid and low‐cost development of multicomponent oxide glasses is a long‐standing issue in condensed matters and materials science. However, traditional experimental approaches based on trial‐and‐error and empirical rules are time consuming and high‐cost. Recently, with the proposal of the materials genome engineering, the “glass genome” has also attracted much attention, which can accelerate the development of multicomponent oxide glasses. Here, we present an alternative and more suitable description of a multicomponent oxide glass as a statistical ensemble of its neighboring glassy compounds (NGCs) in the composition space. Subsequently, the NGCs method was proposed to predict the structural features and physical properties of the multicomponent oxide glass by the statistical averages of structural features and physical properties of the NGCs. What is more, the NGCs method was systematically verified at the atomic‐level view through molecular dynamics simulations. The predicted results through the NGCs method were in good agreement with the simulated results in multicomponent oxide glasses (Na2O‐SiO2 and Na2O‐CaO‐SiO2 systems). This work supports the physical picture of multicomponent oxide glasses and further promotes the development of “glass genome,” which will accelerate the research of glass materials.

Regulating interfacial diffusion of nanocrystal‐in‐glass composites: Insights from atomistic simulation

“…[35][36][37] This potential has been widely used in MD simulations, proving its capability of simulating structure and properties for multi-component oxide glass systems. [35][36][37][38][39] Its applications of studying the crystalline-glass interface have also been reported. [24][25][26][27] In addition, the application of Buckingham-type potential often leads to an unphysical phenomenon, in which the potential energy becomes negative infinity when r is too small.…”

“…[24][25][26][27] In addition, the application of Buckingham-type potential often leads to an unphysical phenomenon, in which the potential energy becomes negative infinity when r is too small. According to previous studie, 24,25,[37][38][39] a correction term for 𝑟 < 𝑟 0 is therefore adopted and described as below:…”

“…This potential uses a Buckingham term to describe the short‐range interaction, which can be expressed by the equation as follows: $$$$\begin{equation}{U_{ij}}(r) = {A_{ij}}{\mathrm{exp}}\left( { - \frac{r}{{{\rho _{ij}}}}} \right) - \frac{{{C_{ij}}}}{{{r^6}}}\end{equation}$$$$where r stands for the distance between the atoms i and j , while $${A_{ij}}$$, $${\rho _{ij}}$$, and $${C_{ij}}$$ are empirically fitted parameters taken directly from literatures 35–37 . This potential has been widely used in MD simulations, proving its capability of simulating structure and properties for multi‐component oxide glass systems 35–39 . Its applications of studying the crystalline‒glass interface have also been reported 24–27 …”

“…In addition, the application of Buckingham‐type potential often leads to an unphysical phenomenon, in which the potential energy becomes negative infinity when r is too small. According to previous studie, 24,25,37–39 a correction term for $$r &lt; {r_0}$$ is therefore adopted and described as below: $$$$\begin{equation}{U_{ij}}^{\prime}\left( r \right) = \frac{{{B_{ij}}}}{{{r^{{n_{ij}}}}}} + {D_{ij}} \cdot {r^2}\end{equation}$$$$where $${B_{ij}}$$, $${D_{ij}}$$, and $${r_{ij}}$$ are parameters chosen to match the first and second derivatives of $$U( r )$$ and $$U^{\prime}( r )$$ at $$r\; = {r_0}\;$$. As for the long‐range Coulomb interaction, an effective partial charge was set to each species, with the charge of O equal to −1.2 e. The calculations were sped up by the damped shifted force method 40 with a cutoff of 8.0 Å and damping parameter of 0.25 Å −1 .…”

Predicting the quencher concentration of Er3+‐doped borate glasses via neighboring glassy compounds

“…Based on the present work, 31 the NGCs method is developed through the ensemble construction. In order to decompose the local environment of RE 3+ ions in a multicomponent oxide glass into a thermal average, we begin with the expression for the local environment of RE 3+ ions ⟨ g RE ⟩(S) in a multicomponent oxide glass of composition S, within the isothermal–isobaric ( N , P , T ) ensemble, which was selected because many practical experiments are performed with constant particle numbers ( N ), pressure ( P ), and temperature ( T ), and we will set P to 0 for simplicity.…”