Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations

This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

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A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

Computational Materials Science ◽

10.1016/j.commatsci.2020.109830 ◽

2020 ◽

Vol 184 ◽

pp. 109830

Author(s):

Sangqi Xiong ◽

Xin Li ◽

Xiangwei Wu ◽

Jin Yu ◽

Oleg I. Gorbatov ◽

...

Keyword(s):

Machine Learning ◽

Density Functional Theory ◽

Young’S Modulus ◽

Density Functional ◽

Young's Modulus ◽

Density Functional Theory Study ◽

Functional Theory ◽

Zr Alloys

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Theoretical study on mechanical properties of polyethylene–SWCNT complexes

Modern Physics Letters B ◽

10.1142/s0217984916500123 ◽

2016 ◽

Vol 30 (03) ◽

pp. 1650012

Author(s):

Igor K. Petrushenko

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

Young’S Modulus ◽

Density Functional ◽

Theoretical Study ◽

Young's Modulus ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Orbital Hybridization

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

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The effect of halogen atom adsorption on electrical and mechanical properties of β12 borophene sheet

Modern Physics Letters B ◽

10.1142/s0217984918503475 ◽

2018 ◽

Vol 32 (28) ◽

pp. 1850347 ◽

Cited By ~ 3

Author(s):

Rana Alizadeh Vajary ◽

Meysam Bagheri Tagani ◽

Sahar Izadi Vishkayi

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Electrical Properties ◽

Young’S Modulus ◽

Density Functional ◽

Halogen Atom ◽

Young's Modulus ◽

Functional Theory ◽

Halogen Atoms ◽

Mechanical Ability

Borophene as a monolayer of boron atoms has been recently synthesized. Experimental reports show that the borophene can have different stable phases. In this paper, we study the effect of halogen atom adsorption on electrical and mechanical properties of [Formula: see text] borophene sheet using density functional theory. Adsorption of F, Cl, Br and I is considered and it is found that electronegativity and mass of halogen atom significantly affect the mechanical ability of the sheet. Young’s modulus of the sheet is decreased in the presence of halogen atoms. In addition, halogen atoms control electrical properties of the borophene sheet.

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A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Joint Study

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Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Cited By ~ 3

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Element ◽

Density Functional Theory Calculations ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials ◽

10.1038/s41524-021-00517-5 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Chih-Chuen Lin ◽

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

System Size ◽

Real Space ◽

Functional Theory ◽

Reduced Order ◽

Separable Approximation ◽

Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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