scholarly journals Ab initio calculation of phase diagrams of ceramics and minerals

2001 ◽  
Vol 11 (1) ◽  
pp. 63-68 ◽  
Author(s):  
Neil L. Allan ◽  
Gustavo D. Barrera ◽  
Mikhail Yu. Lavrentiev ◽  
Ilian T. Todorov ◽  
John A. Purton
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation

Ab-Initio Calojiations of Phase Diagrams of Binary Simplemetal Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
J. Hafner
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation ◽  
Metal Alloys ◽  
Simple Metal ◽  
Combined Application ◽  
Thermodynamic Perturbation

ABSTRACTThe combined application of electronic and thermodynamic perturbation theories allows for an ab-initio calculation of the phase diagrams of binary simple-metal alloys.

From Hamiltonians to Phase Diagrams

1985 ◽  
Vol 63 ◽  
Author(s):  
Jūrgen Hafner
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation ◽  
Metals And Alloys ◽  
Thermodynamic Perturbation

ABSTRACTThe ab-initio calculation of phase diagrams for metals and alloys using electronic and thermodynamic perturbation theories is discussed.

Ab Initio Calculation of Phase Diagrams of Oxides

2001 ◽  
Vol 105 (17) ◽  
pp. 3594-3599 ◽  
Author(s):  
M. Yu. Lavrentiev ◽  
N. L. Allan ◽  
G. D. Barrera ◽  
J. A. Purton
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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