scholarly journals Retraction Notice: Synthesis and study the crystal structure of polycrystalline a novel type phase in Zn- Pb- Zr intermetallic alloy by ab initio method via powder XRD system

2021 ◽  
Vol 10 (3) ◽  
pp. 148-148
Author(s):  
Janak Adhikari ◽  
Hareram Mishra ◽  
Parashuram Mishra
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Intermetallic Alloy ◽  
Powder Xrd ◽  
Ab Initio Method ◽  
Type Phase ◽  
Retraction Notice

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2

2021 ◽  
pp. 102579
Author(s):  
Shilpa Singh ◽  
Yogesh Sonvane ◽  
K.A. Nekrasov ◽  
A.S. Boyarchenkov ◽  
A. Ya. Kupryazhkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Ab Initio

Crystal and powder XRD data of Mg3(PO4)2-III: High-temperature and high-pressure form

1995 ◽  
Vol 10 (4) ◽  
pp. 293-295 ◽  
Author(s):  
F. Brunet ◽  
C. Chopin ◽  
A. Elfakir ◽  
M. Quarton
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Single Crystal ◽  
Diffraction Pattern ◽  
Structure Refinement ◽  
Powder Xrd ◽  
Single Crystal Structure ◽  
Crystal Structure Refinement ◽  
Pressure Form

A new diffraction pattern of the high-temperature and high-pressure polymorph Mg3(PO4)2-III (PDF 43-500) is given and indexed on the basis of a single-crystal structure refinement. It allows diffractogram indexing of the isostructural high-temperature and high-pressure form of Co3(PO4)2 (PDF 43-499).

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method
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