Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

2022 ◽  
Vol 152 ◽  
pp. 106684
Author(s):  
Yunjian Li ◽  
Haoqiang Ai ◽  
Kin Ho Lo ◽  
Youchao Kong ◽  
Hui Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
Tricalcium Silicate ◽  
First Principles Calculations ◽  
Insight Into

scholarly journals A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 555 ◽  
Author(s):  
Michael Snure ◽  
Timothy Prusnick ◽  
Elisabeth Bianco ◽  
Stefan Badescu
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Narrow Band ◽  
Low Frequency ◽  
Future Research ◽  
First Principles Calculations ◽  
Raman Analysis ◽  
Raman Modes ◽  
Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

Insight into the elastic anisotropy of BiM2VO6 (M= Mg, Ca and Cu) ceramics the first-principles calculations

Vacuum ◽  
2019 ◽  
Vol 166 ◽  
pp. 26-31 ◽  
Author(s):  
Yuan Li ◽  
Lijun Zhao ◽  
Cong Liu ◽  
Feng Wang ◽  
Yang Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculations ◽  
Insight Into

Insight into the elastic and anisotropic properties of BiMg2MO6 (M= P, As and V) ceramics from the first-principles calculations

2019 ◽  
Vol 45 (8) ◽  
pp. 11136-11140 ◽  
Author(s):  
Xudong Zhang ◽  
Jiaying Chen ◽  
Feng Wang ◽  
Xiaoquan Chen ◽  
He Ma ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Anisotropic Properties ◽  
Insight Into

Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations

2008 ◽  
Vol 112 (10) ◽  
pp. 3509-3514 ◽  
Author(s):  
Lijuan Li ◽  
Mingwen Zhao ◽  
Xuejuan Zhang ◽  
Zhonghua Zhu ◽  
Feng Li ◽  
...  
Keyword(s):  
First Principles ◽  
Interatomic Potential ◽  
First Principles Calculations ◽  
Theoretical Insight ◽  
Insight Into

Insight into the electronic and mechanical properties of novel TMCrSi ternary silicides from first-principles calculations

2018 ◽  
Vol 20 (23) ◽  
pp. 15863-15870 ◽  
Author(s):  
Y. Pan ◽  
W. M. Guan ◽  
Y. Q. Li
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Melting Point ◽  
First Principles ◽  
Functional Materials ◽  
High Melting ◽  
First Principles Calculations ◽  
High Melting Point ◽  
Metal Silicides ◽  
Insight Into

Transition metal silicides (TMSis) are attractive advanced functional materials due to their low electronic resistivity, high melting-point, excellent mechanical properties and thermal stability.

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