Ab-initio Calculations of Properties for NbB 2 Under High-Pressure Using Quantum ESPRESSO

2019 ◽  
Author(s):  
Tara Prasad ◽  
MC Shah ◽  
Pankaja Singh ◽  
Tanveer Ahmad Wani
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Espresso

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

2019 ◽  
Vol 792 ◽  
pp. 536-542
Author(s):  
Larissa da Silva Marques ◽  
Joelma Maria de Oliveira Ferreira ◽  
Querem Hapuque Félix Rebelo ◽  
Angsula Ghosh ◽  
Daniela Menegon Trichês ◽  
...  
Keyword(s):  
Solid Solution ◽  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure Study

High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

2010 ◽  
Vol 38 (3) ◽  
pp. 223-239 ◽  
Author(s):  
Mauro Prencipe ◽  
Isacco Scanavino ◽  
Fabrizio Nestola ◽  
Marco Merlini ◽  
Bartolomeo Civalleri ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Properties

High pressure stability of lithium metatitanate and metazirconate: Insight from experiments & ab-initio calculations

2018 ◽  
Vol 499 ◽  
pp. 334-343 ◽  
Author(s):  
Abhishek Chitnis ◽  
B. Chakraborty ◽  
B.M. Tripathi ◽  
A.K. Tyagi ◽  
Nandini Garg
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Pressure Stability

scholarly journals High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations

2012 ◽  
Vol 35 (4) ◽  
pp. 665-672 ◽  
Author(s):  
ZI-JIANG LIU ◽  
XIAO-WEI SUN ◽  
CAI-RONG ZHANG ◽  
JIAN-BO HU ◽  
LING-CANG CAI ◽  
...  
Keyword(s):  
High Pressure ◽  
Physical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnesium Silicate

Thermodynamic properties of cubic boron nitride under high pressure from ab initio calculations

2007 ◽  
Vol 141 (10) ◽  
pp. 577-581 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xiao-Shu Song ◽  
Xi-Bo Li ◽  
Xiang-Dong Yang
Keyword(s):  
High Pressure ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cubic Boron Nitride

High-Pressure Structural Transitions of Sc2O3by X-ray Diffraction, Raman Spectra, and Ab Initio Calculations

2009 ◽  
Vol 48 (17) ◽  
pp. 8251-8256 ◽  
Author(s):  
Dan Liu ◽  
Weiwei Lei ◽  
Yinwei Li ◽  
Yanming Ma ◽  
Jian Hao ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Structural Transitions ◽  
X Ray Diffraction ◽  
X Ray
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