Crystal Structure, Lattice Parameters, and Site-Occupancy

You use information about defects, ordering or site occupancy, as well as information about crystal structures in the form of lattice parameter values. This information may come from measurements made by X-ray, neutron diffraction, Mössbauer spectroscopy or perturbed angular-correlation.

Example	ED_EXP commands
Lattice parameter for fcc	CREATE_NEW_EQUILIBRIUM 1 1 CHANGE_STATUS PHASE FCC_A1=ENT 1 SET_CONDITION P=101325 N=1 T=298.15 SET_CONDITION X(CR)=0.05 ENTER_SYMBOL FUNCTION LPFCC=((4VM/6.02214179E23)(1/3))1E10; EXPERIMENT LPFCC=4.02:5%
Lattice parameter for bcc	CREATE_NEW_EQUILIBRIUM 1 1 CHANGE_STATUS PHASE BCC_A2=ENT 1 SET_CONDITION P=101325 N=1 T=298.15 SET_CONDITION X(AL)=0.08 ENTER_SYMBOL FUNCTION LPBCC=((2VM/6.02214179E23)(1/3))1E10; EXPERIMENT LPBCC=2.90:5%
Site-occupancy, degree of inversion for spinel	CREATE_NEW_EQUILIBRIUM 1 1 CHANGE_STATUS PHASE SPINEL=ENT 1 SET_CONDITION P=101325 N(MG)=1 N(AL)=2 N(O)=4 SET_CONDITION T=1073 EXPERIMENT Y(SPINEL,AL+3#1)=0.31:5%

Example

ED_EXP commands

Lattice parameter for fcc

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE FCC_A1=ENT 1

SET_CONDITION P=101325 N=1 T=298.15

SET_CONDITION X(CR)=0.05

ENTER_SYMBOL FUNCTION LPFCC=((4*VM/6.02214179E23)**(1/3))*1E10;

EXPERIMENT LPFCC=4.02:5%

Lattice parameter for bcc

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE BCC_A2=ENT 1

SET_CONDITION P=101325 N=1 T=298.15

SET_CONDITION X(AL)=0.08

ENTER_SYMBOL FUNCTION LPBCC=((2*VM/6.02214179E23)**(1/3))*1E10;

EXPERIMENT LPBCC=2.90:5%

Site-occupancy, degree of inversion for spinel

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE SPINEL=ENT 1

SET_CONDITION P=101325 N(MG)=1 N(AL)=2 N(O)=4

SET_CONDITION T=1073

EXPERIMENT Y(SPINEL,AL+3#1)=0.31:5%