Theoretical investigations of Pt 3X (X = Al, Sc, Hf, Zr) ground state

Adewumi Isaac POPOOLA; Lesley Heath CHOWN; Lesley Alison CORNISH

doi:https://doi.org/10.3906/fiz-1305-13

Makale detayları

Theoretical investigations of Pt 3X (X = Al, Sc, Hf, Zr) ground state

Yazarlar:

Adewumi Isaac POPOOLA | Lesley Heath CHOWN | Lesley Alison CORNISH

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.10-16

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760082

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1305-13

Anahtar kelimeler:

Özet:

 

The electronic structure of Pt3X compounds showed that Pt3Hf and  Pt3Zr were more stable for the D024 structure, rather than  L12. The compound Pt3Al was predicted to be the hardest and most  ductile, but not with the L12 structure at ground state. The density of  states showed that Pt3Hf, Pt3Zr, and Pt3Al can be stabilized  to the L12 phase with suitable element addition. All calculations were  done within the density functional theory framework.

 

The electronic structure of Pt3X compounds showed that Pt3Hf and  Pt3Zr were more stable for the D024 structure, rather than  L12. The compound Pt3Al was predicted to be the hardest and most  ductile, but not with the L12 structure at ground state. The density of  states showed that Pt3Hf, Pt3Zr, and Pt3Al can be stabilized  to the L12 phase with suitable element addition. All calculations were  done within the density functional theory framework.

Makale detayları

Theoretical investigations of Pt 3X (X = Al, Sc, Hf, Zr) ground state

Yazarlar:

Adewumi Isaac POPOOLA | Lesley Heath CHOWN | Lesley Alison CORNISH

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.10-16

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760082

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1305-13

DFT

hardness

ductile

density of states

Sayı

Makale detayları

Theoretical investigations of Pt 3X (X = Al, Sc, Hf, Zr) ground state

Yazarlar: Adewumi Isaac POPOOLA | Lesley Heath CHOWN | Lesley Alison CORNISH

Yayıncı: TUBITAK

Ana Başlıklar: Fizik

Dergi: Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.10-16

Belge Tipi: Makale

Yayın Tarihi: 5/2014

Belge Dili: İngilizce

Document ID (Org No.): 2000760082

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

DOI: https://doi.org/10.3906/fiz-1305-13

DFT

hardness

ductile

density of states

Sayı

Yazarlar:

Adewumi Isaac POPOOLA | Lesley Heath CHOWN | Lesley Alison CORNISH

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.10-16

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760082

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1305-13