Ab Initio Calculations
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Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7231
Xiulin An ◽  
Xin Yang ◽  
Qingzhong Li

Ab initio calculations have been performed for the complexes of DMSO and phenyltrifluorosilane (PTS) and its derivatives with a substituent of NH3, OCH3, CH3, OH, F, CHO, CN, NO2, and SO3H. It is necessary to use sufficiently flexible basis sets, such as aug’-cc-pVTZ, to get reliable results for the Si···O tetrel bonds. The tetrel bond in these complexes has been characterized in views of geometries, interaction energies, orbital interactions and topological parameters. The electron-donating group in PTS weakens this interaction and the electron-withdrawing group prominently strengthens it to the point where it exceeds that of the majority of hydrogen bonds. The largest interaction energy occurs in the p-HO3S-PhSiF3···DMSO complex, amounting to −122 kJ/mol. The strong Si···O tetrel bond depends to a large extent on the charge transfer from the O lone pair into the empty p orbital of Si, although it has a dominant electrostatic character. For the PTS derivatives of NH2, OH, CHO and NO2, the hydrogen bonded complex is favorable to the tetrel bonded complex for the NH2 and OH derivatives, while the σ-hole interaction prefers the π-hole interaction for the CHO and NO2 derivatives.

Orestis George Ziogos ◽  
Adam Kubas ◽  
Zdenek Futera ◽  
Weiwei Xie ◽  
Marcus Elstner ◽  

Martin Matas ◽  
Alireza Farhadizadeh ◽  
Jiri Houska

Abstract We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C-C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

Metals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1882
Artur Shugurov ◽  
Alexey Panin ◽  
Marina Kazachenok ◽  
Lyudmila Kazantseva ◽  
Sergey Martynov ◽  

The microstructure, mechanical properties, and deformation behavior of wrought and electron beam additive manufactured (EBAM) Ti-6Al-4V samples under scratching were studied. As-received wrought Ti-6Al-4V was subjected to thermal treatment to obtain the samples with microstructure and mechanical characteristics similar to those of the EBAM samples. As a result, both alloys consisted of colonies of α phase laths within prior β phase grains and were characterized by close values of hardness. At the same time, the Young’s modulus of the EBAM samples determined by nanoindentation was lower compared with the wrought samples. It was found that despite the same hardness, the scratch depth of the EBAM samples under loading was substantially smaller than that of the wrought alloy. A mechanism was proposed, which associated the smaller scratch depth of EBAM Ti-6Al-4V with α′→α″ phase transformations that occurred in the contact area during scratching. Ab initio calculations of the atomic structure of V-doped Ti crystallites containing α or α″ phases of titanium were carried out to support the proposed mechanism.

Minerals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1283
Francisco Javier Manjón ◽  
Juan Ángel Sans ◽  
Placida Rodríguez-Hernández ◽  
Alfonso Muñoz

Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.

Particles ◽  
2021 ◽  
Vol 4 (4) ◽  
pp. 521-535
Steven Ragnar Stroberg

We review the status of ab initio calculations of allowed beta decays (both Fermi and Gamow–Teller), within the framework of the valence-space in-medium similarity renormalization group approach.

Dmitry Fedorov ◽  
Martin Gradhand ◽  
Katarina Tauber ◽  
Gerrit E. W. Bauer ◽  
Ingrid Mertig

Abstract We present a theory of the Seebeck effect in nanomagnets with dimensions smaller than the spin diffusion length, showing that the spin accumulation generated by a temperature gradient strongly affects the thermopower. We also identify a correction arising from the transverse temperature gradient induced by the anomalous Ettingshausen effect and an induced spin-heat accumulation gradient. The relevance of these effects for nanoscale magnets is illustrated by ab initio calculations on dilute magnetic alloys.on dilute magnetic alloys.

2021 ◽  
Vol 104 (5) ◽  
E. V. Kahl ◽  
S. Raeder ◽  
E. Eliav ◽  
A. Borschevsky ◽  
J. C. Berengut

2021 ◽  
Vol 9 ◽  
Kai Ren ◽  
Ruxin Zheng ◽  
Junbin Lou ◽  
Jin Yu ◽  
Qingyun Sun ◽  

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

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