Ab Initio Modelling in Solid State Chemistry
A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".
Deadline for manuscript submissions: closed (31 March 2018) | Viewed by 10222
Special Issue Editor
Special Issue Information
Dear Colleagues,
In last few decades, the potentialities of understanding, assessing, as well as predicting chemical and physical properties in the solid state have greatly benefited from complementary (with respect to experiments) theoretical approaches, thanks to the accuracy of modern computations based on the density functional theory (DFT). The success of such an integrated view of the solid state led to the well-established Computational Material Science (CMS) discipline, which embeds both chemistry and physics in the solid state.
In CMS, predicting and interpreting physical and chemical properties are all the more relevant in that the amount of starting input data is limited to the gathering of atoms (composition) organized within an edifice (structure). Then, the modification of structural parameters can be related with average changes of the interatomic distances, which can largely modify the properties of a chemical compound.
Assuming the definition: Material ↔ Composition + Properties, the scientist is presented with a wealth of new materials available for the community. The extension of the field for such investigations is even made wider upon considering the huge possibilities of the multiscale shaping/forming of the identified candidates (bulk, thin/thick layers, nanoscale materials, needles, etc.).
As a representative, non-exhaustive, example, the case of the widely-investigated class of ultra-hard materials can be usefully evoked. Synthetic diamond used in forage and cutting tools presents the weakness of thermal instability at the operating friction temperatures on one hand and the high cost on the other hand. It has been usefully replaced by isoelectronic artificial boron nitride BN (made by General Electric Company, Schenectady, USA). BN assumes all the structural forms of carbon: two dimensional 2D–graphitic like; used as lubricant- and three dimensional (3D) ultra–hard like diamond. In spite of its slightly lower hardness with respect to diamond, 3D BN is widely used in industry. Further, within the B-C-N system (light and small size elements) many binary (C3N4, C11N4, etc.) and ternary (BC2N, BCN3, etc.) ultra-hard compounds were computationally designed before their synthesis.
In view of the scattered published works worldwide it appears in this context that such a special issue will have the advantage of presenting to the scientific communities of experimentalists and theorists an integrated, beneficial state-of-the-art view. This is the aim of the articles presented in this Special Issue, “Ab Initio Modeling in Solid State Chemistry”.
Prof. Dr. Samir F. MatarGuest Editor
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Keywords
- solid state chemistry modeling
- CMS
- ab initio methods, Density Functional Theory
- oxides, nitrides
- mixed valence, mixed anions
- high pressure chemistry
- magnetism
