| 000 | 03910nam1a2200457 4500 | ||
|---|---|---|---|
| 001 | 655776 | ||
| 005 | 20231030041400.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\22075 | ||
| 090 | _a655776 | ||
| 100 | _a20170929a2017 k y0engy50 ba | ||
| 101 | 0 | _aeng | |
| 102 | _aUS | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aDensity Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications _fR. V. Tsyshevsky [et al.] |
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| 203 |
_aText _celectronic |
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| 300 | _aTitle screen | ||
| 320 | _a[References: p. 15693-15695 (78 tit.)] | ||
| 330 | _aTo gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO2), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO2, and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO2. Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO2(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO2(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO2(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO2(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO2(aTiO2) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO2interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. | ||
| 333 | _aРежим доступа: по договору с организацией-держателем ресурса | ||
| 461 | _tJournal of Physical Chemistry C | ||
| 463 |
_tVol. 121, iss. 29 _v[P. 15687–15695] _d2017 |
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| 610 | 1 | _aтруды учёных ТПУ | |
| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aгидроксиапатиты | |
| 610 | 1 | _aрутил | |
| 610 | 1 | _aбиомедицина | |
| 610 | 1 | _aтеория функционала плотности | |
| 610 | 1 | _aмежфазное взаимодействие | |
| 610 | 1 | _aадгезия | |
| 701 | 1 |
_aTsyshevsky _bR. V. _gRoman |
|
| 701 | 1 |
_aGrubova _bI. Yu. _cphysicist _cengineer-researcher of Tomsk Polytechnic Universit _f1989- _gIrina Yurievna _2stltpush _3(RuTPU)RU\TPU\pers\32674 |
|
| 701 | 1 |
_aSurmeneva _bM. A. _cspecialist in the field of material science _cengineer-researcher of Tomsk Polytechnic University, Associate Scientist _f1984- _gMaria Alexandrovna _2stltpush _3(RuTPU)RU\TPU\pers\31894 |
|
| 701 | 1 |
_aHuygh _bS. _gStijn |
|
| 701 | 1 |
_aSurmenev _bR. A. _cphysicist _cAssociate Professor of Tomsk Polytechnic University, Senior researcher, Candidate of physical and mathematical sciences _f1982- _gRoman Anatolievich _2stltpush _3(RuTPU)RU\TPU\pers\31885 |
|
| 701 | 1 |
_aNeyts _bE. C. _gErik |
|
| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет (ТПУ) _bФизико-технический институт (ФТИ) _bКафедра экспериментальной физики (ЭФ) _h7596 _2stltpush _3(RuTPU)RU\TPU\col\21255 |
| 801 | 2 |
_aRU _b63413507 _c20180221 _gRCR |
|
| 856 | 4 | _uhttp://dx.doi.org/10.1021/acs.jpcc.7b02926 | |
| 942 | _cBK | ||