Computational Study of the Mechanical Properties of Alumina — Copper Interfaces: Ab Initio Calculations and Combination with Mesoscopic Simulations

2004 ◽  
pp. 421-430
Author(s):  
Shingo Tanaka ◽  
Rui Yang ◽  
Masanori Kohyama
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Computational Study ◽  
Mesoscopic Simulations

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.

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28044-28055 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński ◽  
Jorge Echeverría
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Computational Study ◽  
Intermolecular Contacts

We report in this work a combined structural and state-of-the-art computational study of homopolar P–H⋯H–P intermolecular contacts.

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
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