Predicting the Degradability of Bioceramics through a DFT-based Descriptor

doi:10.15541/jim20240125

Abstract

Abstract:

Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability. However, challenges remain in matching the rate between bioceramic degradation and new bone formation, necessitating a deeper understanding of their degradation properties. In this study, density functional theory (DFT) calculations was employed to explore the structural and electronic characteristics of silicate bioceramics. These findings reveal a linear correlation between the maximum isosurface value of the valence band maximum (VBM_Fmax) and the degradability of silicate bioceramics. This correlation was subsequently validated through degradation experiments. Furthermore, the investigation on phosphate bioceramics demonstrates the potential of this descriptor in predicting the degradability of a broader range of bioceramics. This discovery offers valuable insights into the degradation mechanism of bioceramics and holds promise for accelerating the design and development of bioceramics with controllable degradation.

Key words: bioceramics, silicate, phosphate, first principles, degradation

CLC Number:

TQ174

CHEN Mengjie, WANG Qianqian, WU Chengtie, HUANG Jian. Predicting the Degradability of Bioceramics through a DFT-based Descriptor[J]. Journal of Inorganic Materials, 2024, 39(10): 1175-1181.

Figures/Tables 10

References 60

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Name	Chemical formula	Mineralization ability
Wollastonite	CaSiO₃	▲▲▲▲*
Dicalcium silicate	Ca₂SiO₄	▲▲▲▲
Tricalcium silicate	Ca₃SiO₅	▲▲▲▲
Akermanite	Ca₂MgSi₂O₇	▲▲▲
Merrwinite	Ca₃MgSi₂O₈	▲▲▲
Diopside	CaMgSi₂O₆	▲▲
Monticellite	CaMgSiO₄	▲▲
Baghdadite	Ca₃ZrSi₂O₉	▲▲
Dimagnesium silicate	Mg₂SiO₄	▲
Magnesium silicate	MgSiO₃	▲
Zinc silicate	Zn₂SiO₄	▲
Hardystonite	Ca₂ZnSi₂O₇	▲
Sphene	CaTiSiO₅	▲
Strontium-akermanite	Sr₂MgSi₂O₇	▲
Strontium-hardystonite	Sr₂ZnSi₂O₇	▲

Name	Chemical formula	Mineralization ability
Wollastonite	CaSiO₃	▲▲▲▲*
Dicalcium silicate	Ca₂SiO₄	▲▲▲▲
Tricalcium silicate	Ca₃SiO₅	▲▲▲▲
Akermanite	Ca₂MgSi₂O₇	▲▲▲
Merrwinite	Ca₃MgSi₂O₈	▲▲▲
Diopside	CaMgSi₂O₆	▲▲
Monticellite	CaMgSiO₄	▲▲
Baghdadite	Ca₃ZrSi₂O₉	▲▲
Dimagnesium silicate	Mg₂SiO₄	▲
Magnesium silicate	MgSiO₃	▲
Zinc silicate	Zn₂SiO₄	▲
Hardystonite	Ca₂ZnSi₂O₇	▲
Sphene	CaTiSiO₅	▲
Strontium-akermanite	Sr₂MgSi₂O₇	▲
Strontium-hardystonite	Sr₂ZnSi₂O₇	▲

Bioceramic		a/Å	b/Å	c/Å	α/(°)	β/(°)	γ/(°)	Cell volume/Å³	Density/ (g·cm^-3)	Void space/%
α-CaSiO₃	Calc.	11.9532	6.9367	10.6153	90	111.274	90	820.198	2.8224	58.32
α-CaSiO₃	Expt.	11.8322	6.8624	10.5297	90	111.245	90	796.878	N/A	N/A
β-CaSiO₃	Calc.	8.0250	7.3910	7.1500	90.083	95.531	103.437	410.433	2.8201	58.03
β-CaSiO₃	Expt.	7.9400	7.3200	7.0700	90.030	95.370	103.430	397.818	N/A	N/A
Ca₂SiO₄	Calc.	5.1234	11.3455	6.8071	90	90	90	395.748	2.8910	57.19
Ca₂SiO₄	Expt.	5.0910	11.3710	6.7820	90	90	90	392.608	N/A	N/A
Ca₃SiO₅	Calc.	11.7501	14.3209	13.7622	104.813	94.354	90.117	2231.821	3.0580	54.91
Ca₃SiO₅	Expt.	11.6700	14.2400	13.7200	105.500	94.330	90	2190.324	N/A	N/A
Ca₂MgSi₂O₇	Calc.	7.9073	7.9073	5.053	90	90	90	315.940	2.8661	57.30
Ca₂MgSi₂O₇	Expt.	7.8900	7.8900	5.0410	90	90	90	313.813	N/A	N/A
Ca₂ZnSi₂O₇	Calc.	7.9043	7.9043	5.0592	90	90	90	316.089	3.2961	57.87
Ca₂ZnSi₂O₇	Expt.	7.8279	7.8279	5.0138	90	90	90	307.226	N/A	N/A
Ca₃MgSi₂O₈	Calc.	9.8453	5.2925	13.7871	90	97.954	90	711.477	3.0690	54.41
Ca₃MgSi₂O₈	Expt.	9.9678	5.2693	13.6701	90	97.720	90	711.498	N/A	N/A
Ca₃ZrSi₂O₉	Calc.	7.4323	10.3145	10.5148	90	91.113	90	805.919	3.3927	56.03
Ca₃ZrSi₂O₉	Expt.	7.3603	10.1766	10.4514	90	90.875	90	782.748	N/A	N/A
CaMgSi₂O₆	Calc.	9.8690	9.0131	5.3152	90	106.122	90	454.197	3.1672	52.58
CaMgSi₂O₆	Expt.	9.7760	8.9790	5.2670	90	105.940	90	444.554	N/A	N/A
CaMgSiO₄	Calc.	5.2260	6.8631	9.1738	90	90	90	327.740	3.1714	52.65
CaMgSiO₄	Expt.	5.2408	6.8696	9.1348	90	90	90	328.869	N/A	N/A
CaTiSiO₅	Calc.	7.1294	8.7726	6.6609	90	114.041	90	380.457	3.4231	53.08
CaTiSiO₅	Expt.	7.0730	8.7180	6.5550	90	113.970	90	369.339	N/A	N/A
Ca₂Al₂SiO₇	Calc.	7.6773	7.6773	5.1888	90	90	90	305.833	2.9777	56.92
Ca₂Al₂SiO₇	Expt.	7.6764	7.6764	5.1908	90	90	90	305.878	N/A	N/A
Ca₅(PO₄)₂SiO₄	Calc.	6.8737	10.2116	15.4913	90	90	90	1087.357	2.9470	55.64
Ca₅(PO₄)₂SiO₄	Expt.	6.7370	10.1320	15.5080	90	90	90	1058.565	N/A	N/A
Mg₂SiO₄	Calc.	4.8043	10.3245	6.0475	90	90	90	299.970	3.1157	52.95
Mg₂SiO₄	Expt.	4.7630	10.2400	5.9990	90	90	90	292.590	N/A	N/A
MgSiO₃	Calc.	9.3655	8.8559	5.3797	90	90	90	446.190	2.9892	54.83
MgSiO₃	Expt.	9.2500	8.7400	5.3200	90	90	90	430.095	N/A	N/A
Na₂CaSiO₄	Calc.	7.5297	7.5297	7.5297	90	90	90	426.904	2.7719	53.91
Na₂CaSiO₄	Expt.	7.4800	7.4800	7.4800	90	90	90	418.509	N/A	N/A
Na₂Ca₂Si₃O₉	Calc.	10.6053	10.6053	13.3064	89.839	90.161	120.224	1293.145	2.7306	58.66
Na₂Ca₂Si₃O₉	Expt.	10.5989	10.5989	13.3074	89.720	90.280	120.203	1291.944	N/A	N/A
Sr₂MgSi₂O₇	Calc.	8.0962	8.0962	5.2249	90	90	90	342.478	3.5660	56.58
Sr₂MgSi₂O₇	Expt.	8.0107	8.0107	5.1636	90	90	90	331.355	N/A	N/A
Sr₂ZnSi₂O₇	Calc.	8.0954	8.0954	5.2322	90	90	90	342.897	3.9593	57.16
Sr₂ZnSi₂O₇	Expt.	8.0007	8.0007	5.1722	90	90	90	331.079	N/A	N/A
SrSiO₃	Calc.	12.4873	7.2366	10.9917	90	111.645	90	923.231	3.5335	58.61
SrSiO₃	Expt.	12.3330	7.1460	10.8850	90	111.570	90	892.131	N/A	N/A
Zn₂SiO₄	Calc.	14.1481	14.1481	9.4163	90	90	120	1632.331	4.0803	63.23
Zn₂SiO₄	Expt.	13.9710	13.9710	9.3340	90	90	120	1577.805	N/A	N/A
Li₂Ca₂Si₂O₇	Calc.	5.1459	5.1459	41.6617	90	90	120	955.403	2.7346	57.34
Li₂Ca₂Si₂O₇	Expt.	5.1471	5.1471	41.6291	90	90	120	955.116	N/A	N/A

Bioceramic		a/Å	b/Å	c/Å	α/(°)	β/(°)	γ/(°)	Cell volume/Å³	Density/ (g·cm^-3)	Void space/%
α-CaSiO₃	Calc.	11.9532	6.9367	10.6153	90	111.274	90	820.198	2.8224	58.32
α-CaSiO₃	Expt.	11.8322	6.8624	10.5297	90	111.245	90	796.878	N/A	N/A
β-CaSiO₃	Calc.	8.0250	7.3910	7.1500	90.083	95.531	103.437	410.433	2.8201	58.03
β-CaSiO₃	Expt.	7.9400	7.3200	7.0700	90.030	95.370	103.430	397.818	N/A	N/A
Ca₂SiO₄	Calc.	5.1234	11.3455	6.8071	90	90	90	395.748	2.8910	57.19
Ca₂SiO₄	Expt.	5.0910	11.3710	6.7820	90	90	90	392.608	N/A	N/A
Ca₃SiO₅	Calc.	11.7501	14.3209	13.7622	104.813	94.354	90.117	2231.821	3.0580	54.91
Ca₃SiO₅	Expt.	11.6700	14.2400	13.7200	105.500	94.330	90	2190.324	N/A	N/A
Ca₂MgSi₂O₇	Calc.	7.9073	7.9073	5.053	90	90	90	315.940	2.8661	57.30
Ca₂MgSi₂O₇	Expt.	7.8900	7.8900	5.0410	90	90	90	313.813	N/A	N/A
Ca₂ZnSi₂O₇	Calc.	7.9043	7.9043	5.0592	90	90	90	316.089	3.2961	57.87
Ca₂ZnSi₂O₇	Expt.	7.8279	7.8279	5.0138	90	90	90	307.226	N/A	N/A
Ca₃MgSi₂O₈	Calc.	9.8453	5.2925	13.7871	90	97.954	90	711.477	3.0690	54.41
Ca₃MgSi₂O₈	Expt.	9.9678	5.2693	13.6701	90	97.720	90	711.498	N/A	N/A
Ca₃ZrSi₂O₉	Calc.	7.4323	10.3145	10.5148	90	91.113	90	805.919	3.3927	56.03
Ca₃ZrSi₂O₉	Expt.	7.3603	10.1766	10.4514	90	90.875	90	782.748	N/A	N/A
CaMgSi₂O₆	Calc.	9.8690	9.0131	5.3152	90	106.122	90	454.197	3.1672	52.58
CaMgSi₂O₆	Expt.	9.7760	8.9790	5.2670	90	105.940	90	444.554	N/A	N/A
CaMgSiO₄	Calc.	5.2260	6.8631	9.1738	90	90	90	327.740	3.1714	52.65
CaMgSiO₄	Expt.	5.2408	6.8696	9.1348	90	90	90	328.869	N/A	N/A
CaTiSiO₅	Calc.	7.1294	8.7726	6.6609	90	114.041	90	380.457	3.4231	53.08
CaTiSiO₅	Expt.	7.0730	8.7180	6.5550	90	113.970	90	369.339	N/A	N/A
Ca₂Al₂SiO₇	Calc.	7.6773	7.6773	5.1888	90	90	90	305.833	2.9777	56.92
Ca₂Al₂SiO₇	Expt.	7.6764	7.6764	5.1908	90	90	90	305.878	N/A	N/A
Ca₅(PO₄)₂SiO₄	Calc.	6.8737	10.2116	15.4913	90	90	90	1087.357	2.9470	55.64
Ca₅(PO₄)₂SiO₄	Expt.	6.7370	10.1320	15.5080	90	90	90	1058.565	N/A	N/A
Mg₂SiO₄	Calc.	4.8043	10.3245	6.0475	90	90	90	299.970	3.1157	52.95
Mg₂SiO₄	Expt.	4.7630	10.2400	5.9990	90	90	90	292.590	N/A	N/A
MgSiO₃	Calc.	9.3655	8.8559	5.3797	90	90	90	446.190	2.9892	54.83
MgSiO₃	Expt.	9.2500	8.7400	5.3200	90	90	90	430.095	N/A	N/A
Na₂CaSiO₄	Calc.	7.5297	7.5297	7.5297	90	90	90	426.904	2.7719	53.91
Na₂CaSiO₄	Expt.	7.4800	7.4800	7.4800	90	90	90	418.509	N/A	N/A
Na₂Ca₂Si₃O₉	Calc.	10.6053	10.6053	13.3064	89.839	90.161	120.224	1293.145	2.7306	58.66
Na₂Ca₂Si₃O₉	Expt.	10.5989	10.5989	13.3074	89.720	90.280	120.203	1291.944	N/A	N/A
Sr₂MgSi₂O₇	Calc.	8.0962	8.0962	5.2249	90	90	90	342.478	3.5660	56.58
Sr₂MgSi₂O₇	Expt.	8.0107	8.0107	5.1636	90	90	90	331.355	N/A	N/A
Sr₂ZnSi₂O₇	Calc.	8.0954	8.0954	5.2322	90	90	90	342.897	3.9593	57.16
Sr₂ZnSi₂O₇	Expt.	8.0007	8.0007	5.1722	90	90	90	331.079	N/A	N/A
SrSiO₃	Calc.	12.4873	7.2366	10.9917	90	111.645	90	923.231	3.5335	58.61
SrSiO₃	Expt.	12.3330	7.1460	10.8850	90	111.570	90	892.131	N/A	N/A
Zn₂SiO₄	Calc.	14.1481	14.1481	9.4163	90	90	120	1632.331	4.0803	63.23
Zn₂SiO₄	Expt.	13.9710	13.9710	9.3340	90	90	120	1577.805	N/A	N/A
Li₂Ca₂Si₂O₇	Calc.	5.1459	5.1459	41.6617	90	90	120	955.403	2.7346	57.34
Li₂Ca₂Si₂O₇	Expt.	5.1471	5.1471	41.6291	90	90	120	955.116	N/A	N/A

Bioceramic	Surrounding aqueous media	Weight loss	Total ion release in media after 7 d
α-CaSiO₃	SBF	31.27% (28 d)	N/A
α-CaSiO₃	SBF	16.58% (28 d)	Ca: ~3.58 mmol·L^-1/Si: ~0.67 mmol·L^-1
β-CaSiO₃	Tris-HCl	24.8% (28 d)	N/A
β-CaSiO₃	SBF	N/A	Ca: ~9.59 mmol·L^-1/Si: ~1.73 mmol·L^-1
Ca₂SiO₄	SBF	N/A	Ca: ~4.77 mmol·L^-1/Si: ~0.83 mmol·L^-1
Ca₃SiO₅	SBF	N/A	Ca: ~6.82 mmol·L^-1/Si: ~2.20 mmol·L^-1
Ca₂MgSi₂O₇	Tris-HCl	12.1% (28 d)	(2 d) Ca: ~13.51 mmol·L^-1/Si: ~0.26 mmol·L^-1/Mg: ~3.49 mmol·L^-1
	SBF	N/A	Ca: ~4.50 mmol·L^-1/Si: ~2.18 mmol·L^-1/Mg: ~2.15 mmol·L^-1
	SBF	N/A	Ca: ~2.38 mmol·L^-1/Si: ~0.91 mmol·L^-1/Mg: ~1.23 mmol·L^-1
Ca₂ZnSi₂O₇	Tris-HCl	8.4% (28 d)	(2 d) Ca: ~11.10 mmol·L^-1/Si: ~0.17 mmol·L^-1/Zn: ~0.06 mmol·L^-1
	Tris-HCl	N/A	Ca: ~2.68 mmol·L^-1/Si: ~0.47 mmol·L^-1/Zn: ~0.01 mmol·L^-1
	Tris-HCl	3.17% (28 d)	Ca: ~0.55 mmol·L^-1/Si: ~0.17 mmol·L^-1/Zn: ~0.02 mmol·L^-1
Ca₃MgSi₂O₈	Tris-HCl	3.05% (7 d)	N/A
Ca₃ZrSi₂O₉	SBF	N/A	Ca: ~2.55 mmol·L^-1/Si: ~1.52 mmol·L^-1/Zr: ~0.43 mmol·L^-1
Ca₃ZrSi₂O₉	SBF	N/A	Ca: ~9.15 mmol·L^-1/Si: ~1.55 mmol·L^-1
CaMgSi₂O₆	SBF	N/A	Ca: ~3.87 mmol·L^-1/Si: ~1.95 mmol·L^-1/Mg: ~2.01 mmol·L^-1
CaMgSi₂O₆	SBF	N/A	Ca: ~1.75 mmol·L^-1/Si: ~1.11 mmol·L^-1/Mg: ~0.85 mmol·L^-1
CaMgSiO₄	SBF	N/A	Ca: ~7.00 mmol·L^-1/Si: ~2.64 mmol·L^-1/Mg: ~3.29 mmol·L^-1
CaMgSiO₄	SBF	2.07% (7 d) 3.51% (14 d) 6.92% (28 d)	(2 d) Ca: ~13.17 mmol·L^-1/Si: ~0.06 mmol·L^-1/Mg: ~4.33 mmol·L^-1
CaTiSiO₅	Tris-HCl	N/A	Ca: ~0.23 mmol·L^-1/Si: ~0.05 mmol·L^-1
Ca₂Al₂SiO₇	SBF	N/A	Ca: ~2.64 mmol·L^-1/Si: ~0.21 mmol·L^-1/Al: ~0.12 mmol·L^-1
Ca₅(PO₄)₂SiO₄	SBF	N/A	Ca: ~7.10 mmol·L^-1/Si: ~3.88 mmol·L^-1/P: ~1.58 mmol·L^-1
Mg₂SiO₄	SBF	N/A	Ca: ~1.52 mmol·L^-1/Mg: ~2.78 mmol·L^-1
Mg₂SiO₄	PBS	0.11% (28 d)	N/A
MgSiO₃	Tris-HCl	7.31% (7 d) 10.77% (14 d)	N/A
Na₂CaSiO₄	PBS / SBF	2.49% (7 d) 2.86% (14 d) 1.72% (28 d)	Ca: ~5.68 mmol·L^-1/Si: ~0.46 mmol·L^-1
Na₂Ca₂Si₃O₉	Tris-HCl	4.32% (7 d)	N/A
Na₂Ca₂Si₃O₉	SBF	N/A	Ca: ~4.98/Si: ~0.87/Na: 172.57 (×10^-6 mmol·L^-1)
Sr₂MgSi₂O₇	N/A	N/A	(14 d) Sr: ~1.70 mmol·L^-1/Si: ~2.24 mmol·L^-1 / Mg: ~1.97 mmol·L^-1
Sr₂ZnSi₂O₇	N/A	N/A	(14 d) Sr: ~1.71 mmol·L^-1/Si: ~0.97 mmol·L^-1 / Zn: ~0.024 mmol·L^-1
Sr₂ZnSi₂O₇	Tris-HCl	1.19% (7 d) 1.70% (14 d) 2.26% (28 d)	N/A
SrSiO₃	SBF	N/A	Sr: ~8.27 mmol·L^-1/Si: ~2.35 mmol·L^-1
Zn₂SiO₄	N/A	N/A	Zn: ~0.012 mmol·L^-1/Si: ~0.015 mmol·L^-1
Li₂Ca₂Si₂O₇	SBF	N/A	Ca: ~3.12 mmol·L^-1/Si: ~2.33 mmol·L^-1/Li: ~0.82 mmol·L^-1