CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Roberto Dovesi ◽  
Roberto Orlando ◽  
Bartolomeo Civalleri ◽  
Carla Roetti ◽  
Victor R. Saunders ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
Theoretical Chemistry ◽  
Structure And Properties ◽  
Computational Materials Science ◽  
Hartree Fock ◽  
Science Group ◽  
Computational Materials ◽  
Basic Features ◽  
Hybrid Approximations

AbstractCRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography.The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

Nanomechanics and Testing of Core-Shell Composite Ligaments for High Strength, Light Weight Foams

MRS Advances ◽  
2017 ◽  
Vol 2 (58-59) ◽  
pp. 3577-3583
Author(s):  
Aiganym Yermembetova ◽  
Raheleh M. Rahimi ◽  
Chang-Eun Kim ◽  
Jack L. Skinner ◽  
Jessica M. Andriolo ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
High Strength ◽  
Core Shell ◽  
Plating Bath ◽  
Fiber Mats ◽  
Computational Materials Science ◽  
Metallic Shell ◽  
Computational Materials ◽  
Pre Treatment

ABSTRACT Composite nanostructured foams consisting of a metallic shell deposited on a polymeric core were formed by plating copper via electroless deposition on electrospun polycaprolactone (PCL) fiber mats. The final structure consisted of 1000-nm scale PCL fibers coated with 100s of nm of copper, leading to final core-shell thicknesses on the order of 1000-3000 nm. The resulting open cell, core-shell foams had relative densities between 4 and 15 %. By controlling the composition of the adjuncts in the plating bath, particularly the composition of formaldehyde, the relative thickness of copper coating as the fiber diameter could be controlled. As-spun PCL mats had a nominal compressive modulus on the order of 0.1 MPa; adding a uniform metallic shell increased the modulus up to 2 MPa for sub-10 % relative density foams. A computational materials science analysis using density functional theory was used to explore the effects pre-treatment with Pd may have on the density of nuclei formed during electroless plating.

Study on the Stabilization of Heavy Metal by Cement with Quantum Chemistry

2014 ◽  
Vol 955-959 ◽  
pp. 2935-2939
Author(s):  
Lei Wang ◽  
Qi Chen
Keyword(s):  
Heavy Metals ◽  
Heavy Metal ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Materials Science ◽  
Theoretical Research ◽  
Functional Theory ◽  
Computational Materials Science ◽  
Core Technology ◽  
Computational Materials

The quantum chemistry is a kind of efficient theoretical research methodology; it has become an important foundation and core technology to the computational materials science. The researches of melting mechanism, doping mechanism, mechanism of hydration activity can be used in the related areas of stabilization of heavy metal by cement. Density functional theory is reviewed in the study of the affective mechanism of cement hydration activity and the intensity of hydration by heavy metal, the mechanism of fixating heavy metals by mineral and the mechanism of lowering melting temperature. It is considered that quantum chemistry can be used to make a simulation at the micro level to explore the mechanism of cement-enclosed heavy metals and has a perfect theoretical guiding significance for further research.

Mentoring Undergraduate Students in Computational Materials Research

2015 ◽  
Vol 1762 ◽  
Author(s):  
Jie Zou
Keyword(s):  
Undergraduate Students ◽  
Experimental Research ◽  
Materials Science ◽  
Computational Materials Science ◽  
Undergraduate Institutions ◽  
Materials Research ◽  
Computational Research ◽  
Computational Materials ◽  
Eastern Illinois University ◽  
Physics Department

ABSTRACTComputation has become an increasingly important tool in materials science. Compared to experimental research, which requires facilities that are often beyond the financial capability of primarily-undergraduate institutions, computation provides a more affordable approach. In the Physics Department at Eastern Illinois University (EIU), students have opportunities to participate in computational materials research. In this paper, I will discuss our approach to involving undergraduate students in this area. Specifically, I will discuss (i) how to prepare undergraduate students for computational research, (ii) how to motivate and recruit students to participate in computational research, and (iii) how to select and design undergraduate projects in computational materials science. Suggestions on how similar approaches can be implemented at other institutions are also given.

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