First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations

2010 ◽  
Vol 114 (20) ◽  
pp. 6799-6805 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Hideo Orita ◽  
Kazumasa Honda ◽  
Masuhiro Mikami
Keyword(s):  
Interaction Energy ◽  
First Principles ◽  
Lattice Energy ◽  
Energy Calculation ◽  
Energy Calculations ◽  
Body Interaction ◽  
Periodic Dft

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

First-Principles Study on Crystal Configuration and Many-Body Cohesive Energy of Solid Argon

2019 ◽  
Vol 807 ◽  
pp. 135-140
Author(s):  
Xi Jin Fu
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
First Principles ◽  
Total Potential Energy ◽  
Basis Set ◽  
Many Body ◽  
Body Interaction ◽  
Total Potential ◽  
Geometric Configurations ◽  
Solid Argon

Based on the first-principles, using CCSD(T) ab initio calculation method, many-body potential energy of solid argon are accurately calculated with the atomic distance R from 2.0Å to 3.6Å at T=300K, and firstly establish and discuss the face-centered cubic (fcc) atomic crystal configurations of two-, three-, and four-body terms by geometry optimization. The results shows that the total number of (Ar)2 clusters is 903, which belongs to 12 different geometric configurations, the total number of (Ar)3 clusters is 861, which belongs to 25 different geometric configurations, and the total number of (Ar)4 clusters of is 816 which belongs to 27 different geometric configurations. We find that the CCSD(T) with the aug-cc-pVQZ basis set is most accurate and practical by comprehensive consideration. The total potential energy Un reachs saturation at R>2.0Å when the only two-and three-body interaction energy are considered. When R≤2.0Å, the total potential energy Un must consider four-and higher-body interaction energy to achieve saturation. Many-body expansion potential of fcc solid argon is an exchange convergent series.

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former

2019 ◽  
Vol 75 (10) ◽  
pp. 1403-1410 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camiola Capelini ◽  
Vitoria R.F. Câmara ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Three Dimensional ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Hydrogen Atoms ◽  
Intermolecular Interaction Energy ◽  
Energy Calculations ◽  
Dimensional Array

The crystal structures of the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide, C20H18N2O6·0.5C2H6OS, and (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide, C17H12N2O3 (4: R = C6H5), are discussed. The non-hydrogen atoms in compound [4: R = (3,4,5-MeO)3C6H2)] exhibit a distinct curvature, while those in compound, (4: R = C6H5), are essential coplanar. In (4: R = C6H5), C—H...O and π–π intramolecular interactions combine to form a three-dimensional array. A three-dimensional array is also found for the hemi-DMSO solvate of [4: R = (3,4,5-MeO)3C6H2], in which the molecules of coumarin are linked by C—H...O and C—H...π interactions, and form tubes into which the DMSO molecules are cocooned. Hirshfeld surface analyses of both compounds are reported, as are the lattice energy and intermolecular interaction energy calculations of compound (4: R = C6H5).

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

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