Ab initio calculations of the mechanical properties of SrAl2O4 stuffed tridymite

2007 ◽  
Vol 102 (12) ◽  
pp. 126103 ◽  
Author(s):  
Hiroshi Yamada ◽  
Chao-Nan Xu
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

2004 ◽  
Vol 18 (07n08) ◽  
pp. 281-289 ◽  
Author(s):  
CHENG-BIN LI ◽  
MING-KAI LI ◽  
FU-QING LIU ◽  
XIANG-JUN FAN
Keyword(s):  
Mechanical Properties ◽  
Transition Metals ◽  
Ab Initio Calculations ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Of States ◽  
Ab Initio Calculation ◽  
Structural And Electronic Properties

The results of ab initio calculations of the bulk moduli (B0) and related structural and electronic properties of selected transition metals and their nitrides are presented. There is a correlation between B0 and valence charge density. B0 does not vary monotonically with the addition of d electrons. Charge density and density of states (DOS) plots enable us to explain it.

Ab initio calculations of the mechanical properties of Ti3SiC2

2001 ◽  
Vol 79 (10) ◽  
pp. 1450-1452 ◽  
Author(s):  
Bengt Holm ◽  
Rajeev Ahuja ◽  
Börje Johansson
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Ab initio calculations of mechanical properties in β-MH2−xHex (M = Er, Sc)

2014 ◽  
Vol 87 (12) ◽  
Author(s):  
Kaimin Fan ◽  
Li Yang ◽  
Zhiyuan Zhang ◽  
Shuming Peng ◽  
Xinggui Long ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Ab initio calculations of mechanical properties: Methods and applications

2015 ◽  
Vol 73 ◽  
pp. 127-158 ◽  
Author(s):  
J. Pokluda ◽  
M. Černý ◽  
M. Šob ◽  
Y. Umeno
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Structural and mechanical properties of Sn-based intermetallics from ab initio calculations

2006 ◽  
Vol 89 (14) ◽  
pp. 141908 ◽  
Author(s):  
N. T. S. Lee ◽  
V. B. C. Tan ◽  
K. M. Lim
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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