Table 3 Lattice constants (a, b and c), cohesive energies (E_c) and bulk moduli (B₀) of the Al-Ni, Al-Y and Ni-Y compounds reproduced from the constructed potential (first line) and derived from ab initio calculations (second line) together with some available experimental data for the lattice constants of the compounds (Ref. 33-39).

Compounds		Al₃Ni	Al₃Ni₂	AlNi₃	Al₂Y	Al₂Y₃	AlY₂	Ni₃Y	Ni₂Y	NiY₃	NiY₃
Space group		Pnma	P m1	P mm	Fd m	P4 /mnm	Pnma	Pm m	Fd m	Pm m	Pnma
a or a,c or a,b,c	Potential	6.732,7.556,4.927	4.145,5.060	3.618	8.080	8.451,7.778	6.879,5.254,9.663	3.903	7.250	3.456	7.308,9.427,6.375
	Ab initio	6.634,7.398,4.824	4.047,4.920	3.577	7.910	8.280,7.678	6.652,5.130,9.543	3.967	7.310	3.517	7.053,9.704,6.461
	Expt.	6.618,7.368,4.814^a	4.039,4.903^b		7.858^c	8.239,7.648^d	6.629,5.087,9.473^e		7.181^f		6.920,9.490,6.360^g
Ec	Potential	4.082	4.317	4.706	4.227	4.334	4.353	4.507	4.695	4.288	4.439
	Ab initio	4.087	4.460	4.660	4.242	4.331	4.349	4.498	4.788	4.203	4.581
B ₀	Potential	0.807	0.753	1.046	0.933	0.787	0.702	0.962	1.320	0.500	0.546
	Ab initio	1.058	1.072	1.329	0.856	0.717	0.614	1.228	1.215	0.490	0.788

Lattice constants a, b and c are expressed in Å, cohesive energies E_c in eV/atom and bulk moduli B₀ in Mbar.
^aRef. 33
^bRef. 34
^cRef. 35
^dRef. 36
^eRef. 37
^fRef. 38
^gRef. 39.

Quick links

Search