Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61495-61501 ◽  
Author(s):  
Ning Wang ◽  
Tao Jiang ◽  
Yanqiu Yang ◽  
Jie Tian ◽  
Sheng Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Correlation Coefficient ◽  
Linear Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Self ◽  
Activation Process ◽  
Functional Theory ◽  
Self Diffusion ◽  
Embedded Atom

The self-diffusion in liquid U–10Zr alloy obeyed the Arrhenius activation process; the linear correlation coefficient was about 0.98.

Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations

2016 ◽  
Vol 18 (40) ◽  
pp. 27967-27975 ◽  
Author(s):  
Feiyu Diao ◽  
FengHui Tian ◽  
Wenshuang Liang ◽  
Honglei Feng ◽  
Yiqian Wang
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Hybrid System ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Nanostructures ◽  
The Self ◽  
Functional Theory ◽  
Photocatalytic Mechanism

The photocatalytic mechanism of a Cu2O/CuO hybrid system is investigated by density functional theory calculations.

scholarly journals Vacancy diffusion in palladium hydrides

2021 ◽  
Author(s):  
Jonathan Marc Polfus ◽  
Thijs Andries Peters ◽  
Rune Bredesen ◽  
Ole Martin Løvvik
Keyword(s):  
Density Functional Theory ◽  
Kinetic Parameters ◽  
Diffusion Coefficients ◽  
Density Functional ◽  
The Self ◽  
Vacancy Diffusion ◽  
Functional Theory ◽  
Self Diffusion ◽  
Thermodynamic And Kinetic Parameters

The self-diffusion coefficients of palladium in PdHx (x = 0, 0.25, 0.5, 0.75, 1) were studied using density functional theory to obtain the required thermodynamic and kinetic parameters. The enthalpy...

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

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
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.

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

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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