TY - JOUR
T1 - First-principles cluster variation calculations of tetragonal-cubic transition in ZrO2
AU - Mohri, Tetsuo
AU - Chen, Ying
AU - Kiyokane, Naoya
N1 - Funding Information:
This research was supported by Japan Science and Technology Agency (JST) under Collaborative Research Based on Industrial Demand “Heterogeneous Structure Control: Towards Innovative Development of Metallic Structural Materials” and partly supported by Next Generation Supercomputing Project, Nanoscience Program, MEXT, Japan.
PY - 2013/11/15
Y1 - 2013/11/15
N2 - It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles.
AB - It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles.
KW - Cluster variation method
KW - Continuous displacement cluster variation method
KW - Cubic to tetragonal transition
KW - Displacive transition
KW - Replacive transition
UR - http://www.scopus.com/inward/record.url?scp=84891627952&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84891627952&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2012.04.059
DO - 10.1016/j.jallcom.2012.04.059
M3 - Article
AN - SCOPUS:84891627952
VL - 577
SP - S123-S126
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
IS - SUPPL. 1
ER -