| VŘEŠŤÁL, Jan. First-principles Calculations Results in Phase Diagram Construction. Journal of Mining and Metallurgy. Bor, Yugoslavia: Technical Faculty University of Belgrade, 2001, roč. 37, 3-4, s. 29-40. ISSN 1450-5339. |
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@article{392072,
author = {Vřešťál, Jan},
article_location = {Bor, Yugoslavia},
article_number = {3-4},
keywords = {first-principles; thermodynamics; intermetallics; phase diagrams},
language = {eng},
issn = {1450-5339},
journal = {Journal of Mining and Metallurgy},
title = {First-principles Calculations Results in Phase Diagram Construction},
volume = {37},
year = {2001}
}
TY - JOUR
ID - 392072
AU - Vřešťál, Jan
PY - 2001
TI - First-principles Calculations Results in Phase Diagram Construction
JF - Journal of Mining and Metallurgy
VL - 37
IS - 3-4
SP - 29
EP - 29
PB - Technical Faculty University of Belgrade
SN - 14505339
KW - first-principles
KW - thermodynamics
KW - intermetallics
KW - phase diagrams
N2 - Recent development of ab initio calculations makes it possible to use the total energy difference between pure element metastable structure and standard element structure for phase diagram construction also for complex intermetallic phases. The physical model of sigma-phase is proposed and tested on the Fe-Cr system, using data from literature for remaining phases. The model is based on the two sublattice model as for solid solution phase, but structure energy difference for pure components is based on the results of calculations of electronic structure from the first principles. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing have to be still adjusted to phase equilibrium data.
ER -
VŘEŠŤÁL, Jan. First-principles Calculations Results in Phase Diagram Construction. \textit{Journal of Mining and Metallurgy}. Bor, Yugoslavia: Technical Faculty University of Belgrade, 2001, roč.~37, 3-4, s.~29-40. ISSN~1450-5339.
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