Hydration reactivity difference between dicalcium silicate and tricalcium silicate revealed from structural and Bader charge analysis

2022 ◽  
Vol 29 (2) ◽  
pp. 335-344
Author(s):  
Chongchong Qi ◽  
Xinhang Xu ◽  
Qiusong Chen
Keyword(s):  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Charge Analysis ◽  
Bader Charge Analysis

Investigation on a New Hydraulic Cementitious Binder Made from Phosphogypsum

2013 ◽  
Vol 864-867 ◽  
pp. 1923-1928
Author(s):  
Yue Xu ◽  
Jian Xi Li ◽  
Li Li Kan
Keyword(s):  
Compressive Strength ◽  
Fly Ash ◽  
Active Carbon ◽  
High Strength ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Cementitious Material ◽  
Saturation Ratio ◽  
Tricalcium Aluminate ◽  
Cementitious Binder

A new kind of high strength cementitious material is made from phosphogypsum (PG), active carbon and fly-ash. Through the orthogonal research, it was showed that the calcination temperature, retention time, dosage of active carbon and fly ash on the compressive strength of cementitious binder are the most important. The result also showed that, in the conditions of temperature 1200°C, time retention 30 min, dosage of active carbon 10%, dosage of fly ash 5%, the compressive strength of the cementitious material for 3d and 28d could reach to 46.35MPa and 92.70MPa, the content of sulfur trioxide was 11.60% accordingly. A lot of active mineral materials, such as dicalcium silicate, tricalcium silicate, tricalcium aluminate were formed in the calcination. The C-S-H gel, calcium hydroxide and ettringite were found in 3d and 28d hydrates. It is found that the lime saturation ratio and silica modulus need to be control between 0.40~0.65 and 4~8 in order to produce high strength cementitious material.

First Principles Investigation of the Stability and the Chemical Behavior of Hydrogen in ThCoH4

2011 ◽  
Vol 66 (3) ◽  
pp. 269-274
Author(s):  
Samir F. Matar
Keyword(s):  
Negative Charge ◽  
Geometry Optimization ◽  
Full Geometry Optimization ◽  
Intermetallic Matrix ◽  
Charge Analysis ◽  
The Stability ◽  
The One ◽  
Site Selective ◽  
Bader Charge Analysis ◽  
Positively Charged

We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH4. Full geometry optimization positions the hydrogen in three sites stabilized in the expanded intermetallic matrix. From a Bader charge analysis, hydrogen is found to be in a narrow iono-covalent (~−0.6) to covalent (~−0.3) bonding which should enable site-selective desorption. The overall chemical picture shows a positively charged Thδ+ with the negative charge redistributed over a complex anion {CoH4}δ− with δ~1.8. Nevertheless this charge transfer remains far from the one in the more ionic hydridocobaltate anion CoH54− in Mg2CoH5, due to the largely electropositive character of Mg.

Experimental and computational investigations of TiIrB: a new ternary boride with Ti1+x Rh2−x+y Ir3−y B3-type structure

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Jan P. Scheifers ◽  
Kate A. Gibson ◽  
Boniface P. T. Fokwa
Keyword(s):  
Density Functional ◽  
Ternary Phase ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Arc Melting ◽  
Ternary Boride ◽  
Charge Analysis ◽  
First Time ◽  
Bader Charge Analysis

Abstract A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti1+x Rh2−x+y Ir3−y B3 structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti1+x Rh2−x+y Ir3−y B3-type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B4 units than to isolated boron atoms.

scholarly journals X-ray diffraction analysis of MTA-Plus, MTA-Angelus and DiaRoot BioAggregate

2014 ◽  
Vol 08 (02) ◽  
pp. 211-215 ◽  
Author(s):  
Yeliz Guven ◽  
Elif Bahar Tuna ◽  
Muzaffer Emin Dincol ◽  
Oya Aktoren
Keyword(s):  
Crystal Structure ◽  
Tantalum Oxide ◽  
Xrd Analysis ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Glass Slide ◽  
Phase Identification ◽  
X Ray Diffraction ◽  
X Ray ◽  
Tricalcium Aluminate

ABSTRACT Objective: The purpose of this study was to investigate and compare the crystalline structures of recently released MTA Plus (MTA-P), MTA Angelus (MTA-A), DiaRoot BioAggregate (BA) by X-ray diffraction (XRD) analysis. Materials and Methods: Phase analysis was carried out on powder and set forms of tested materials. The powder specimens placed into sample holders that were packed with a glass slide and the set samples prepared according to the manufacturer's instructions were placed into molds. The samples after being set for three days at 37°C and 100% humidity in an incubator were mounted onto the XRD machine and phase identification was accomplished using a search-match software program. Results: XRD findings indicated that major constituents of MTA-P were bismuth oxide, portlandite, dicalcium silicate and tricalcium silicate. The crystal structure of MTA-A were similar to those of MTA-P except for the absence of portlandite. Additionally, MTA-A had tricalcium aluminate differing from MTA-P. BA mainly differed from MTA-P and MTA-A by the radiopacifier (tantalum oxide-TO) in its composition. Conclusions: The majority of constituents of the tested materials have shown similarity except for the presence of tricalcium aluminate in MTA-A and the inclusion of TO in BA. In addition, set MTA-P showed a strong peak of portlandite.

Study of Modification of High Temperature Melting Compound Steel Slag-Fly Ash

2011 ◽  
Vol 291-294 ◽  
pp. 1851-1855
Author(s):  
Yue Long ◽  
Yan Shi ◽  
Yun Bo Lei ◽  
Hong Wei Xing ◽  
Jie Li ◽  
...  
Keyword(s):  
High Temperature ◽  
Fly Ash ◽  
Steel Slag ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Experimental Result ◽  
Aggregation State ◽  
Melting Compound ◽  
Cementitious Activity ◽  
Temperature Melting

Reconstruction of high temperature melting compound steel slag-fly ash can be effectively digest f-CaO in steel slag. The experimental result shows that the f-CaO contents in modified slag is greatly affected by fly ash addition(respectively 5%, 7%, 14%) when the temperature is 1580°C and constant temperature is 30min, the digestion rates are respectively 56.99%,63.69%,68.55%. Modified mineral content of the steel slag changes greatly, mainly reflects at enormous increase in magnetite, dicalcium silicate, tricalcium silicate, wustite and vitreous. By micro-structure analysis of several kinds of modified slag mineral, tricalcium silicate mainly shape for branch of tree, dicalcium silicate is in the form of a circular, wustite and vitreous mainly distribute in aggregation state. The above minerals can increase cementitious activity for modified slag becoming cement.

Chemical Activation of Dicalcium Silicate and its Use for Cement Production

2019 ◽  
Vol 1151 ◽  
pp. 17-21
Author(s):  
Theodor Staněk ◽  
Martin Boháč ◽  
Petr Sulovský
Keyword(s):  
Electron Microscopy ◽  
Calcium Carbonate ◽  
Ordinary Portland Cement ◽  
Chemical Activation ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Technological Parameters ◽  
Short Term ◽  
Cement Production ◽  
Belite Cement

In this work, it was found out that dicalcium silicate doped with SO3 shows higher hydraulic activity compared to pure dicalcium silicate. This finding was used to prepare and optimize high-belite cement from SO3 doped clinkers. The belite cement exhibited the same technological parameters, including short-term strengths, as ordinary Portland cement with a high content of tricalcium silicate. The clinker for belite cement is environmentally and economically advantageous. It is possible to burn the clinker at a temperature of 100 °C lower than conventional clinker and with lower consumption of calcium carbonate. In particular, methods of optical and electron microscopy were used for the research.

Mineral Waste Coupled with Boron Oxide for Producing Active Belite Cement Clinker

2013 ◽  
Vol 405-408 ◽  
pp. 2564-2575
Author(s):  
Yan Jun Liu ◽  
Yong Chao Zheng
Keyword(s):  
High Temperature ◽  
Boron Oxide ◽  
Tricalcium Silicate ◽  
Dicalcium Silicate ◽  
Cement Industry ◽  
Cement Clinker ◽  
Strength Development ◽  
Complete Replacement ◽  
Belite Cement ◽  
Mineral Waste

This paper presents a laboratory study on active belite cement clinker using boron oxide as dopant to stabilize high temperature phases of Dicalcium silicate (C2S), and mineral waste as siliceous materials in complete replacement of clay. The clinker samples were soaked in Muffle Furnace at different burning temperatures and for various time durations, and then, cooled down to room temperature using air blower. Quantitative X-ray Diffraction analysis (QXRD) by Rietveld method indicates that major mineral components are Dicalcium Silicate (C2S), Ferrite (C2 (A0.48F1.52) O5) and trace amount of Tricalcium Silicate (C3S) in the cement clinkers. Among them, Dicalcium silicate is over 85 percent, Ferrite around 10 percent and Tricalcium silicate less than 10 percent. Thermogravimetric and Differential Scanning Calorimetric (TGA-DSC) spectrum shows that there is no significant phase change while cement clinker was cooling down, which means significant amount of high temperature polymorphic C2S was stabilized during cooling process. It is agreeable with the results from QXRD analysis. Specifically, among polymorphic belite phases, αH-C2S accounts for around 66% of cement clinker, and αL-C2S for about 22% of cement clinker. In addition, massive belite phase was identified by Scanning Electronic Microscope (SEM) analysis and Light Microscopy analysis. At last, the mechanical tests on active belite cement show that active belite cement clinker has a slow strength development at early ages, but rapid strength gain at 28 days in comparison with belite clinker without adding boron oxide. Thus, this active belite cement clinker demonstrates very promising prospect in sustainable cement industry development. Keywords: Active Belite Cement Clinker; Doped; Boron Oxide; αH-C2S; αL-C2S; Strength Development

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