The CRYSTAL code, 1976–2020 and beyond, a long story
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations
The phonon dispersion and thermodynamic properties of pyrope (Mg _3 Al _2 Si _3 O _ 12
Mg 3 Al 2 Si 3 O 12) and grossular (Ca _3 Al _2 Si _3 O _ 12 Ca 3 Al 2 Si 3 O 12) have been …
Mg 3 Al 2 Si 3 O 12) and grossular (Ca _3 Al _2 Si _3 O _ 12 Ca 3 Al 2 Si 3 O 12) have been …
[HTML][HTML] Computational multiscale modelling of thermally induced dehydration of blended hardened cement paste
S Peters, G Meschke - Cement and Concrete Research, 2024 - Elsevier
A multiscale model able to describe the dehydration behaviour in terms of mass loss,
porosity increase and Young's modulus degradation of blended cement pastes at elevated …
porosity increase and Young's modulus degradation of blended cement pastes at elevated …
Structure and properties of hydrogrossular mineral series
The hydrogrossular (HG) mineral series (Ca3Al2 (SiO4) 3− x (OH) 4x; 0≤ x≤ 3) are water‐
bearing minerals found in the upper part of the Earth's mantle and as well as on its surface …
bearing minerals found in the upper part of the Earth's mantle and as well as on its surface …
Influence of Cr3+, Co2+ and Cu2+ on the formation of calcium silicates hydrates under hydrothermal conditions at 200 °C
T Dambrauskas, I Knabikaite, A Eisinas… - Journal of Asian …, 2020 - Taylor & Francis
This work aims to investigate the influence of Cr3+, Co2+ and Cu2+ on the formation of
calcium silicates hydrates in CaO-SiO2-Al2O3-H2O system under hydrothermal conditions …
calcium silicates hydrates in CaO-SiO2-Al2O3-H2O system under hydrothermal conditions …
Mechanism of activator and pore surface adsorption in aluminum-based flameless ration heaters: A molecular dynamics study
K Si, C Liu, J Fang, H Yin, C Zhang - Applied Surface Science, 2023 - Elsevier
The aluminum-based flameless ration heaters (FRHs) in self-heating food packaging are the
heating elements, while water is the activator. Inevitable inadequate reactions can lead to …
heating elements, while water is the activator. Inevitable inadequate reactions can lead to …
First-principles density functional theory calculations for formic acid adsorption onto hydro-garnet compounds
Efficient and large-scale removal of humic acid (HA) from aqueous environments is required
since HA causes human health and esthetic issues. Hydro-garnet compounds, Ca3Al2 …
since HA causes human health and esthetic issues. Hydro-garnet compounds, Ca3Al2 …
Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages
Understanding the geochemical behaviour of trace and minor elements in mineral
assemblages is of primary importance to study small-and large-scale geological processes …
assemblages is of primary importance to study small-and large-scale geological processes …
Mineralogical alteration of a type A CAI from Allende CV3 chondrite: Formation of secondary dmisteinbergite and its phase transition to anorthite
Y Enokido, T Nakamura, M Matsumoto… - … & Planetary Science, 2023 - Wiley Online Library
Dmisteinbergite, a hexagonal form of CaAl2Si2O8, was found in a compact type A Ca‐Al‐
rich inclusion (CAI) in the Allende CV3 chondrite. Scanning and transmission electron …
rich inclusion (CAI) in the Allende CV3 chondrite. Scanning and transmission electron …
Crystal structure change in grossular–Si–free katoite solid solution: Oxygen position splitting in katoite
A Kyono, S Arora - Journal of Mineralogical and Petrological …, 2019 - jstage.jst.go.jp
Single crystals of katoite hydrothermally synthesized were examined by single–crystal X–ray
diffraction, EPMA, and Raman spectroscopic techniques. The chemical formulas of the …
diffraction, EPMA, and Raman spectroscopic techniques. The chemical formulas of the …