scholarly journals First-principles study on structural, electronic, vibrational and thermodynamic properties of Sr10(PO4)6X2(X = F, Cl, Br)

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30310-30319 ◽  
Author(s):  
Zhihong Yuan ◽  
Tao Gao ◽  
Yuanlei Zheng ◽  
Shenggui Ma ◽  
Mingli Yang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Structural Stability ◽  
Theoretical Investigation ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

A theoretical investigation on the structural stability, electronic, vibrational, and thermodynamic properties of the strontium apatites Sr10(PO4)6X2(X = F, Cl, Br) is systematically conducted by the first-principles calculations.

First-Principles Study on the Clean and Nb Doped TiO2(110)γ-TiAl(111) Interfaces

2012 ◽  
Vol 602-604 ◽  
pp. 555-558 ◽  
Author(s):  
Hui Nan Hao ◽  
Xu Wang ◽  
Fu He Wang
Keyword(s):  
Structural Stability ◽  
Density Of States ◽  
Chemical Bonding ◽  
First Principles ◽  
Adhesion Energy ◽  
First Principles Calculations ◽  
First Principles Study

In this paper, the structural stability, adhesion and chemical bonding of the TiO2 (110)/TiAl (111) interface are investigated by the first-principles calculations. We predict the maximum adhesion energy of 1.91J/m2 of the TiO2/TiAl interface. We also calculated the Nb doped interface, and found that the doped Nb atom prefers to replace the Ti atom at the second layer of TiAl slab. The atomic geometry and density of states are analyzed. The results show that the effect of doped Nb is localized and insignificant on the TiO2 (110)/TiAl(111) interface.

First-Principles Investigation of Structural Stability, Mechanical, Anisotropic, and Thermodynamic Properties of CeT2Al20 Intermetallics

2018 ◽  
Vol 73 (12) ◽  
pp. 1157-1167 ◽  
Author(s):  
He Ma ◽  
Xiaoyou Li ◽  
Wei Jiang ◽  
Xudong Zhang
Keyword(s):  
High Temperature ◽  
Thermodynamic Properties ◽  
Thermodynamic Parameters ◽  
Structural Stability ◽  
Elastic Constants ◽  
First Principles ◽  
Elastic Moduli ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Acoustic Velocities

AbstractFirst-principles calculations were carried out to explore the structural stability, elastic moduli, ductile or brittle behaviour, anisotropy, dynamical stability, and thermodynamic properties of pure Al and CeT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies confirm that these intermetallics satisfy the conditions for structural stability. The elastic constants Cij, elastic moduli B, G, and E, and the hardness Hv indicate these intermetallics have higher hardness and the better resistance against deformation than pure Al. The values of Poisson’s ratio (v) and B/G indicate that CeT2Al20 intermetallics are all brittle materials. The anisotropic constants and acoustic velocities confirm that CeT2Al20 intermetallics are all anisotropic, but CeV2Al20, CeNb2Al20, and CeTa2Al20 are nearly isotropic. Importantly, the calculated thermodynamic parameters show that CeT2Al20 intermetallics exhibit better thermodynamic properties than pure Al at high temperature.

First principles study of the elastic properties of Li2MnSiO4−ySy

2015 ◽  
Vol 3 (10) ◽  
pp. 5449-5456 ◽  
Author(s):  
Lin Zhu ◽  
Lin Li ◽  
Taimin Cheng ◽  
Dongsheng Xu
Keyword(s):  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Silicate Materials ◽  
Charge Discharge

First principles calculations were performed to investigate the elastic properties of Li2MnSiO4−ySy (y = 0, 0.5, 1, 2, 4) with the aim of improving the structural stability of silicate materials during charge/discharge cycles.

scholarly journals First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites

RSC Advances ◽  
2017 ◽  
Vol 7 (62) ◽  
pp. 38798-38804 ◽  
Author(s):  
Ting Jia ◽  
Zhi Zeng ◽  
H. Q. Lin ◽  
Yuhua Duan ◽  
Paul Ohodnicki
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

The electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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