Scrutinizing negative thermal expansion in MOF-5 by scattering techniques and ab initio calculations

2013 ◽  
Vol 42 (6) ◽  
pp. 1996-2007 ◽  
Author(s):  
Nina Lock ◽  
Mogens Christensen ◽  
Yue Wu ◽  
Vanessa K. Peterson ◽  
Maja K. Thomsen ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Negative Thermal Expansion

Negative Thermal Expansion Properties and the Role of Guest Alkali Atoms in LnFe(CN)6 (Ln = Y, La) from ab Initio Calculations

2018 ◽  
Vol 122 (23) ◽  
pp. 12421-12427 ◽  
Author(s):  
Dahu Chang ◽  
Changqing Wang ◽  
Zaiping Zeng ◽  
Chunyan Wang ◽  
Fei Wang ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Negative Thermal Expansion ◽  
Alkali Atoms

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

Role of Thermal Expansion and Redistribution of Components on the Temperature Dependence of the Lattice Misfit in γ/γ' Superalloys

2006 ◽  
Vol 980 ◽  
Author(s):  
Oleg Kontsevoi ◽  
Yuri N. Gornostyrev ◽  
Arthur J. Freeman
Keyword(s):  
Thermal Expansion ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Temperature Region ◽  
Lattice Misfit ◽  
Slight Variation ◽  
Relative Role ◽  
The Difference

AbstractThe relative role of thermal expansion and redistribution of alloy components in the temperature dependence of the lattice misfit in γ/γ' alloys is investigated on the basis of ab initio calculations. We show that in a wide temperature region up to approximately 0.6·Tmelt, the lattice misfit is determined by the difference in thermal expansion of γ and γ' phases and shows only a slight variation. For higher temperatures the redistribution of the major alloy components between the phases becomes a leading contribution to the lattice misfit.

Raman and ab initio investigation of negative thermal expansion material TaVO5: Insights into phase stability and anharmonicity

2015 ◽  
Vol 117 (23) ◽  
pp. 235902 ◽  
Author(s):  
Nilesh P. Salke ◽  
M. K. Gupta ◽  
Rekha Rao ◽  
R. Mittal ◽  
Jinxia Deng ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Phase Stability ◽  
Negative Thermal Expansion

Ab initio study of the phononic origin of negative thermal expansion

2016 ◽  
Vol 94 (17) ◽  
Author(s):  
Uri Argaman ◽  
Eitan Eidelstein ◽  
Ohad Levy ◽  
Guy Makov
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Negative Thermal Expansion ◽  
Ab Initio Study
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