First principles simulation of liquid silicon

1993 ◽  
Vol 88 (5) ◽  
pp. 381-385 ◽  
Author(s):  
James R. Chelikowsky ◽  
N. Binggeli
Keyword(s):  
First Principles ◽  
Liquid Silicon

First-principles simulation of liquid silicon using Langevin dynamics with quantum interatomic forces

1994 ◽  
Vol 49 (1) ◽  
pp. 114-119 ◽  
Author(s):  
James R. Chelikowsky ◽  
N. Troullier ◽  
N. Binggeli
Keyword(s):  
First Principles ◽  
Langevin Dynamics ◽  
Liquid Silicon

scholarly journals Atomic layering at the liquid silicon surface: A first-principles simulation

1999 ◽  
Vol 60 (24) ◽  
pp. R16283-R16286 ◽  
Author(s):  
Gabriel Fabricius ◽  
Emilio Artacho ◽  
Daniel Sánchez-Portal ◽  
Pablo Ordejón ◽  
D. A. Drabold ◽  
...  
Keyword(s):  
First Principles ◽  
Silicon Surface ◽  
Liquid Silicon

AEM of reaction-bonded SiC

1992 ◽  
Vol 50 (1) ◽  
pp. 344-345
Author(s):  
K Das Chowdhury ◽  
R. W. Carpenter ◽  
W. Braue
Keyword(s):  
Mechanical Properties ◽  
Phase Transformation ◽  
High Temperature ◽  
Epitaxial Growth ◽  
Liquid Silicon ◽  
Structural Ceramic ◽  
Few Data

Research on reaction-bonded SiC (RBSiC) is aimed at developing a reliable structural ceramic with improved mechanical properties. The starting materials for RBSiC were Si,C and α-SiC powder. The formation of the complex microstructure of RBSiC involves (i) solution of carbon in liquid silicon, (ii) nucleation and epitaxial growth of secondary β-SiC on the original α-SiC grains followed by (iii) β>α-SiC phase transformation of newly formed SiC. Due to their coherent nature, epitaxial SiC/SiC interfaces are considered to be segregation-free and “strong” with respect to their effect on the mechanical properties of RBSiC. But the “weak” Si/SiC interface limits its use in high temperature situations. However, few data exist on the structure and chemistry of these interfaces. Microanalytical results obtained by parallel EELS and HREM imaging are reported here.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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