Density functional theory of cubic zirconia and 6{15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Berna AKGENC; Tahir ÇAĞIN

Makale detayları

Density functional theory of cubic zirconia and 6{15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Yazarlar:

Berna AKGENC | Tahir ÇAĞIN

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Physics 2018 Vol.42 Issue 2, pp.223-231

Belge Tipi:

Makale

Yayın Tarihi:

4/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000759450

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Özet:

 


                        Results of ab-initio density-functional theory 
calculations within the generalized gradient approximation (GGA-PBE) of 
structural and mechanical properties of cubic zirconia and yttria-stabilized 
zirconia (YSZ) with yttria (Y2     2    22_{2}O3)     3    )  3)3)_{3}) concentrations of 6.67, 10.34, 
and 14.28 mol% are reported. It is found that the calculated structural 
and mechanical parameters of all considered structures are highly consistent 
with the existing experimental data and the other theoretical values. The 
doping concentration of yttria-stabilized zirconia has critical importance 
in ionic conductivity and stabilization of high temperature down to room 
temperature. The lattice parameter and cell volume linearly decrease with 
increases in doping concentration. Moreover, the effects of doping of 
yttria-stabilized zirconia on elastic constants are studied. Elastic 
constants of cubic zirconia and 6-15 mol% doped yttria-stabilized 
zirconia are calculated using the strain-stress approach and linear response 
theory. 
                    

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Makale detayları

Density functional theory of cubic zirconia and 6{15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Yazarlar: Berna AKGENC | Tahir ÇAĞIN

Yayıncı: TUBITAK

Ana Başlıklar: Uygulamalı fizik

Dergi: Turkish Journal of Physics 2018 Vol.42 Issue 2, pp.223-231

Belge Tipi: Makale

Yayın Tarihi: 4/2018

Belge Dili: İngilizce

Document ID (Org No.): 2000759450

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

Sayı

Yazarlar:

Berna AKGENC | Tahir ÇAĞIN

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Physics 2018 Vol.42 Issue 2, pp.223-231

Belge Tipi:

Makale

Yayın Tarihi:

4/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000759450

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101