Density functional study of elastic, mechanical and thermodynamic properties of MgCu with a CsCl-type structure

Journal of Magnesium and Alloys ◽

10.1016/j.jma.2013.05.001 ◽

2013 ◽

Vol 1 (2) ◽

pp. 128-133 ◽

Author(s):

S. Boucetta ◽

F. Zegrar

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

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ChemInform Abstract: A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure.

10.1002/chin.200241002 ◽

2010 ◽

Vol 33 (41) ◽

pp. no-no

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

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A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure

Chemistry - A European Journal ◽

10.1002/1521-3765(20020802)8:15<3530::aid-chem3530>3.0.co;2-6 ◽

2002 ◽

Vol 8 (15) ◽

pp. 3530 ◽

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

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Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti

Physical Review B ◽

10.1103/physrevb.80.104116 ◽

2009 ◽

Vol 80 (10) ◽

Author(s):

Zhi-Gang Mei ◽

Shun-Li Shang ◽

Yi Wang ◽

Zi-Kui Liu

Keyword(s):

Phase Diagram ◽

Thermodynamic Properties ◽

Density Functional ◽

Functional Study ◽

Temperature Phase ◽

Density Functional Study ◽

Temperature Phase Diagram

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Density functional study of the structural, electronic, elastic and thermodynamic properties of ACRu3 (A = V, Nb and Ta) compounds

Intermetallics ◽

10.1016/j.intermet.2010.11.002 ◽

2011 ◽

Vol 19 (4) ◽

pp. 476-485 ◽

Author(s):

K. Haddadi ◽

A. Bouhemadou ◽

L. Louail ◽

M. Maamache

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters

Molecular Simulation ◽

10.1080/08927022.2013.861903 ◽

2014 ◽

Vol 40 (15) ◽

pp. 1255-1264 ◽

Author(s):

Ngangbam Bedamani Singh ◽

Utpal Sarkar

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Palladium Clusters

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Density functional study on the effect of a new ladder-type structure with different substituent groups (R = H, CH3, OCH3and CN) for donor–acceptor copolymers

RSC Advances ◽

10.1039/c4ra05954a ◽

2014 ◽

Vol 4 (69) ◽

pp. 36656 ◽

Author(s):

Zhiyong Fu ◽

Wei Shen ◽

Rongxing He ◽

Xiaorui Liu ◽

Pei Yu ◽

...

Keyword(s):

Density Functional ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

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Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

Chinese Physics B ◽

10.1088/1674-1056/25/6/067106 ◽

2016 ◽

Vol 25 (6) ◽

pp. 067106 ◽

Author(s):

Rong Yang ◽

Bin Tang ◽

Tao Gao ◽

BingYun Ao

Keyword(s):

Thermodynamic Properties ◽

Chemical Bonding ◽

Density Functional ◽

Lattice Vibration ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Density functional study of the thermodynamic properties and phase diagram of the magnesium hydride

Calphad ◽

10.1016/j.calphad.2017.11.001 ◽

2018 ◽

Vol 60 ◽

pp. 7-15 ◽

Author(s):

Hasan S. AlMatrouk ◽

Viorel Chihaia ◽

Valentin Alexiev

Keyword(s):

Phase Diagram ◽

Thermodynamic Properties ◽

Density Functional ◽

Magnesium Hydride ◽

Functional Study ◽

Density Functional Study

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Density functional study of vibrational and thermodynamic properties of ringwoodite

Journal of Geophysical Research Atmospheres ◽

10.1029/2006jb004282 ◽

2006 ◽

Vol 111 (B12) ◽

pp. n/a-n/a ◽

Author(s):

Yonggang G. Yu ◽

Renata M. Wentzcovitch

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density functional study on the structures and thermodynamic properties of small ions around polyanionic DNA

Physical Review E ◽

10.1103/physreve.70.011912 ◽

2004 ◽

Vol 70 (1) ◽

Author(s):

Ke Wang ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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