Ab initio investigations of the elastic properties of chlorates and perchlorates

Korabel’nikov, D. V.; Zhuravlev, Yu. N.

doi:10.1134/s1063783416060251

Cited by 33 publications

(5 citation statements)

References 36 publications

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“…When the complete sets of elastic constants are known, the mechanical properties of the crystal can be calculated [58]. Since unit cells of DL-leucine and isoleucine have triclinic symmetry, it is necessary to calculate 21 elastic constants.…”

Section: Resultsmentioning

confidence: 99%

Study elastic properties of the leucine and isoleuicine from first principles calculations

Fedorov¹

2022

J. Phys.: Condens. Matter

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I studied the elastic properties of crystalline L- and DL-forms of leucine and isoleucine within the framework of density functional theory with van der Waals interactions. The energy gaps of the considered crystals are 7.48-7.60 eV. Chiral molecules have the same chemical composition. Therefore, the study of crystalline amino acids provides a better understanding of how the structure of molecules affects mechanical properties of molecular crystals. Complete set of elastic constants for L-leucine, L-isoleucine, DL-leucine and DL-isoleucine were calculated. Linear compressibility of crystals has high anisotropy. The crystalline L- and DL-forms of leucine and isoleucine have different mechanical properties. Linear compressibility has a negative value for DL-isoleucine. My calculations predict that L-leucine and L-isoleucine are ductile compounds, while DL-leucine and DL-isoleucine are brittle compounds.

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Section: Resultsmentioning

confidence: 99%

Study elastic properties of the leucine and isoleuicine from first principles calculations

Fedorov¹

2022

J. Phys.: Condens. Matter

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“…The Voigt scheme provides the upper bound, while the Reuss scheme provides the lower bound of the value. The Hill approximation provides the arithmetical average of the Voigt and Reuss values [46,47]. As can be seen from the figure, copper and tellurium orbitals are the main contributions to the states near the top of the VB.…”

Section: Elastic Constants and Elastic Modulusmentioning

confidence: 99%

“…The Voigt scheme provides the upper bound, while the Reuss scheme provides the lower bound of the value. The Hill approximation provides the arithmetical average of the Voigt and Reuss values [46,47]. According to the calculations, the phonon spectrum of the crystal at the gamma point lied in the frequency range of up to 170 cm −1 .…”

Section: Elastic Constants and Elastic Modulusmentioning

confidence: 99%

Synthesis, Crystal Structure, and Optical and Magnetic Properties of the New Quaternary Erbium Telluride EuErCuTe3: Experiment and Calculation

Ruseikina,

Grigoriev,

Locke

et al. 2024

Materials

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This paper reports for the first time on a new layered magnetic heterometallic erbium telluride EuErCuTe3. Single crystals of the compound were obtained from the elements at 1120 K using CsI as a flux. The crystal structure of EuErCuTe3 was solved in the space group Cmcm (a = 4.3086(3) Å, b = 14.3093(9) Å, and c = 11.1957(7) Å) with the KZrCuS3 structure type. In the orthorhombic structure of erbium telluride, distorted octahedra ([ErTe6]9−) form two-dimensional layers (Er(Te1)2/2e(Te2)4/2k−∞2), while distorted tetrahedra ([CuTe4]7−) form one-dimensionally connected substructures (Cu(Te1)2/2e(Te2)2/1t5−∞1) along the [100] direction. The distorted octahedra and tetrahedra form parallel two-dimensional layers (CuErTe32−∞2) between which Eu2+ ions are located in a trigonal-prismatic coordination environment (EuTe610−). The trigonal prisms are connected by faces, forming chains (Eu(Te1)2/2(Te2)4/22−∞1) along the [100] direction. Regularities in the variations in structural parameters were established in the series of erbium chalcogenides (EuErCuCh3 (Ch = S, Se, and Te)) and tellurides (EuLnCuTe3 (Ln = Gd, Er, and Lu)). Ab-initio calculations of the crystal structure, phonon spectrum, and elastic properties of the compound EuErCuTe3 were performed. The types and wavenumbers of fundamental modes were determined, and the involvement of ions in the IR and Raman modes was assessed. The experimental Raman spectra were interpreted. The telluride EuErCuTe3 at temperatures below 4.2 K was ferrimagnetic, as were the sulfide and selenide derivatives (EuErCuCh3 (Ch = S and Se)). Its experimental magnetic characteristics were close to the calculated ones. The decrease in the magnetic phase transition temperature in the series of the erbium chalcogenides was discovered.

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“…It is crucial to determine the sound velocities once we have the tensors for the solvated MMT. The following equations can be used to obtain the transverse sound velocity V T and longitudinal sound velocity V L [52].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

et al. 2023

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Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional theory. The DFT calculation and analysis clarify the important issues, such as bond strength, solvation effect, elasticity, and seismic wave velocities. These results are compared to our previous study on crystalline MMT (dry). The solvated MMT has reduced shear modulus (G), bulk modulus (K), and Young’s modulus (E). We observe that the conduction band (CB) in the density of states (DOS) of solvated MMT model has a single, conspicuous peak at −8.5 eV. Moreover, the atom-resolved partial density of states (PDOS) summarizes the roles played by each atom in the DOS. These findings illuminate numerous potential sophisticated applications of MMT clay.

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Ab initio investigations of the elastic properties of chlorates and perchlorates

Cited by 33 publications

References 36 publications

Study elastic properties of the leucine and isoleuicine from first principles calculations

Study elastic properties of the leucine and isoleuicine from first principles calculations

Synthesis, Crystal Structure, and Optical and Magnetic Properties of the New Quaternary Erbium Telluride EuErCuTe3: Experiment and Calculation

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

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