Elasticity of grossular–andradite solid solution: an ab initio investigation
Literature Information
Alessandro Erba, Roberto Dovesi
Grossular and andradite are garnet end-members stable under upper mantle conditions. We perform ab initio simulations to investigate the dependence of the bulk modulus on chemical composition of the grossular–andradite solid solution, Ca3Fe2−2xAl2x(SiO4)3. All-electron local basis sets of Gaussian-type orbitals and the hybrid B3LYP density functional are used. Our calculations predict a linear modulus-composition trend, in contrast to previous conjectures based on “heterogeneous” experimental measurements. We estimate the largest deviation from linearity to be about 0.5 GPa under ambient conditions, and to progressively reduce to less than 0.2 GPa at pressure P = 20 GPa. The bulk modulus is computed over the whole composition range 0 ≤ x ≤ 1 following two independent approaches: fitting energy–volume data to an equation-of-state and calculating elastic tensors. Results from the two methods are in perfect agreement, assuring consistency and high numerical accuracy of the adopted algorithms.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://static.chemtradehub.com/structs/313/313490-90-3-dd15.webp)

![Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure](https://static.chemtradehub.com/structs/140/1404053-62-8-9da4.webp)

