TY - JOUR
T1 - Phase diagram and thermodynamic properties of NiAl alloys
T2 - A non-empirical evaluation
AU - Carlsson, A. E.
AU - Sanchez, J. M.
N1 - Funding Information:
Acknowledgements --This work was supported by the Department of Energy under Grant Number DE-FG02-84ER45130 (A.E. Carlsson) and the National Science Foundation under Grant Number DMR81-06195 (J.M. Sanchez). The authors are grateful to Art Williams for supplying a copy of the augmented-spherical-wave code developed at IBM.
Funding Information:
The band-theoretic total-energy calculations were performed on the Production Supercomputer Facility of the Center for Theory and Simulation in Science and Engineering at Cornell University, under the National Science Foundation Grant Number DMR-8614232.
PY - 1988/2
Y1 - 1988/2
N2 - The phase diagram for NiAl on an fcc lattice and the free energy of formation are calculated using the cluster variation method with first-principles energy interaction parameters. The shape of the Ni-rich part of the calculated phase diagram agrees fairly well with experimental observations, although the transition temperature is roughly 40% too high. The free energy of formation has a concentration dependence similar to that observed experimentally but has an energy scale roughly 40% higher.
AB - The phase diagram for NiAl on an fcc lattice and the free energy of formation are calculated using the cluster variation method with first-principles energy interaction parameters. The shape of the Ni-rich part of the calculated phase diagram agrees fairly well with experimental observations, although the transition temperature is roughly 40% too high. The free energy of formation has a concentration dependence similar to that observed experimentally but has an energy scale roughly 40% higher.
UR - http://www.scopus.com/inward/record.url?scp=0023966041&partnerID=8YFLogxK
U2 - 10.1016/0038-1098(88)90448-6
DO - 10.1016/0038-1098(88)90448-6
M3 - Article
AN - SCOPUS:0023966041
SN - 0038-1098
VL - 65
SP - 527
EP - 530
JO - Solid State Communications
JF - Solid State Communications
IS - 6
ER -