Journal ArticleDOI
Hydration reactivity difference between dicalcium silicate and tricalcium silicate revealed from structural and Bader charge analysis
- Vol. 29, Iss: 2, pp 335-344
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The article was published on 2022-01-15. It has received 17 citations till now. The article focuses on the topics: Valence electron & Charge density.read more
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Stability Evaluation of Layered Backfill Considering Filling Interval, Backfill Strength and Creep Behavior
TL;DR: In this article , numerical models were constructed to analyze the interactions between rock mass and backfill by considering the creep behavior of the rock mass, filling interval, and the backfill strength.
Journal ArticleDOI
Spatiotemporal evolution of thermo-hydro-mechanical-chemical processes in cemented paste backfill under interfacial loading
TL;DR: In this paper , a new meter-sized column model was developed to systematically investigate the multiphysics processes in CPB under interfacial loading, and the obtained results reveal the linkage between the interfacial load and multi-physics processes and thus contribute to an in-depth understanding of the multi-physiological behavior of CPB in underground mines.
Journal ArticleDOI
Ab initio calculation of the adsorption of As, Cd, Cr, and Hg heavy metal atoms onto the illite(001) surface: Implications for soil pollution and reclamation.
TL;DR: In this article , the adsorption of four heavy metal (As, Cd, Cr, and Hg) on the illite(001) surface was investigated using density functional theory calculations.
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Resistance Loss in Cemented Paste Backfill Pipelines: Effect of Inlet Velocity, Particle Mass Concentration, and Particle Size
TL;DR: In this paper , a three-dimensional network simulation of CPB slurry flow in an L-shaped pipe at different combinations of the three parameters was developed using COMSOL Multiphysics software, and the findings were validated through a loop experiment.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
A fast and robust algorithm for Bader decomposition of charge density
TL;DR: In this article, an algorithm for decomposition of electronic charge density into atomic contributions is presented. But instead of explicitly finding and representing the dividing surfaces, which is a challenging task, the algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid.
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A grid-based Bader analysis algorithm without lattice bias
TL;DR: This paper describes how accurate off-lattice ascent paths can be represented with respect to the grid points, and maintains the efficient linear scaling of an earlier version of the algorithm, and eliminates a tendency for the Bader surfaces to be aligned along the grid directions.