TY - JOUR
T1 - Relative stability of L12, DO22, and DO23 structures in MA13 compounds
AU - Carlsson, A. E.
AU - Meschter, P. J.
N1 - Funding Information:
This research was supported by the McDonnell Douglas Independent Research and Development program. The total-energy calculations were performed at the Production Supercomputer Facility of the Center for Theory and Simulation at Cornell University under National Science Foundation Grant No. DMR-8614232.
PY - 1989/10
Y1 - 1989/10
N2 - The structural energy differences between cubic Ll2 and tetragonal DO22 crystal structures are calculated for MA13 compounds, where M is a group III, IV, or V transition metal. The stability of the DO22 structure relative to Ll2 increases rapidly as the transition-metal d-electron count increases. Typical values of E(DO22) - E(L12) are 0.1-0.15 eV/atom (9600–14 500 J/g-atom) for group III, ≤ 0.05 eV/atom (≤ 4800 J/g-atom) for group IV, and ~ -0.2 eV/atom (~ -19000 J/g-atom) for group V trialuminides. Similar trends are calculated for the DO23/L12 energy difference. The calculated electronic densities of states (DOS) show that each structure has a minimum in the DOS distribution at a characteristic d-electron count. The preferred crystal structure for a given compound is the one in which the Fermi level lies in the minimum.
AB - The structural energy differences between cubic Ll2 and tetragonal DO22 crystal structures are calculated for MA13 compounds, where M is a group III, IV, or V transition metal. The stability of the DO22 structure relative to Ll2 increases rapidly as the transition-metal d-electron count increases. Typical values of E(DO22) - E(L12) are 0.1-0.15 eV/atom (9600–14 500 J/g-atom) for group III, ≤ 0.05 eV/atom (≤ 4800 J/g-atom) for group IV, and ~ -0.2 eV/atom (~ -19000 J/g-atom) for group V trialuminides. Similar trends are calculated for the DO23/L12 energy difference. The calculated electronic densities of states (DOS) show that each structure has a minimum in the DOS distribution at a characteristic d-electron count. The preferred crystal structure for a given compound is the one in which the Fermi level lies in the minimum.
UR - http://www.scopus.com/inward/record.url?scp=0024732321&partnerID=8YFLogxK
U2 - 10.1557/JMR.1989.1060
DO - 10.1557/JMR.1989.1060
M3 - Article
AN - SCOPUS:0024732321
SN - 0884-2914
VL - 4
SP - 1060
EP - 1063
JO - Journal of Materials Research
JF - Journal of Materials Research
IS - 5
ER -