Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

Table 1

Interatomic potentials parameters for hydroxyapatite.

Buckingham	(eV)	(Å)	(eV Å^6)
H2 core–O1 shell	311.97	0.2500	0.00
–O2 core	850.00	0.3316	0.00
–O1 shell	1288.00	0.3334	0.00
Pcore–O2 core	518.47	0.3510	0.00
Pcore–O1 shell	914.00	0.3380	0.00
O2 core–O2 core	22764.0	0.1490	0.00
O1 shell–O2 core	22764.0	0.1490	13.94
O1 shell–O1 shell	22764.0	0.1490	32.58
Morse	(eV)	(Å^−1)	(Å)
O2 core–H2 core	7.0525	3.1749	0.9485
Spring	(eV Å^−2)
O1 core–O1 core	98.67
Cargas ()
O1 core	0.86		2.0
O1 shell	−2.86	Pcore	5.0
O2 core	−1.426	Hcore	0.426