The α→ β transformation between orthorhombic (α) and hexagonal (β) polymorphs of
strontium carbonate has significant effect on the behavior of SrCO 3 during thermal …

Sr/Ca, Mg/Ca and Ba/Ca values are heterogeneously distributed in shells of Arctica
islandica. These patterns are largely associated with crystal fabrics (size, habit and …

Anhydrous carbonate and sulphate-bearing solids are formed on Earth under very different
environmental conditions and are the most abundant constituents in so-called chemical …

Calcium carbonate precipitates occur in diverse and widespread aquatic environments, both
from marine to terrestrial natural surroundings and from anthropogenic to engineered …

Using a combination of density functional theory calculations and statistical mechanics, we
show that a wide range of intermediate compositions of ceria–zirconia solid solutions are …

Beginning with the 1980s, molecular modeling (MM) has become an important tool in many
academic institutions and industrial laboratories. Although the role of MM in biological fields …

Modelling of disorder in organic crystals is highly desirable since it would allow
thermodynamic stabilities and other disorder-sensitive properties to be estimated for such …

We have employed atomistic simulation techniques to investigate the thermodynamics of
mixing in the solid solutions of calcite (CaCO3) and rhodochrosite (MnCO3). Our …

Molecular dynamics simulations have been performed to study the dynamic behaviors of
single crystal aragonite under indentation, tension, and compression. The elastic modulus …

The uptake of strontium in calcium carbonates is a topic of sustained interest in (radio)
geochemistry. The available data on (Ca, Sr) CO3 aqueous–solid solution (Aq–SS) systems …