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.

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.

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 of structural stability and elastic properties of the ordered Si0.5Ge0.5 alloy under high pressure

2011 ◽  
Vol 248 (5) ◽  
pp. 1135-1138 ◽  
Author(s):  
Aimin Hao ◽  
Lixin Zhang ◽  
Zhongming Gao ◽  
Yan Zhu ◽  
Liu Riping
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study of structural stability and elastic properties of MgPd3 and its hydride

2014 ◽  
Vol 2 (2) ◽  
pp. 165-174 ◽  
Author(s):  
Dong-Hai Wu ◽  
Hai-Chen Wang ◽  
Liu-Ting Wei ◽  
Rong-Kai Pan ◽  
Bi-Yu Tang
Keyword(s):  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

2015 ◽  
Author(s):  
S. Kanagaprabha ◽  
R. Rajeswarapalanichamy ◽  
G. Sudhapriyanga ◽  
A. Murugan ◽  
M. Santhosh ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

Investigation of structural stability and elastic properties of Zrh and Zrh2: A first principles study

2014 ◽  
Author(s):  
S. Kanagaprabha ◽  
R. Rajeswarapalanichamy ◽  
G. Sudhapriyanga ◽  
A. Murugan ◽  
M. Santhosh ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study
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