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Sains Malaysiana 45(10)(2016):
1551–1556 Pressure Dependence
of Structural, Elastic and Electronic Properties of α-Al2O3:
First-principles Calculations (Tekanan Pergantungan
kepada Sifat Struktur, Anjal dan Elektronik α -Al2O3: Pengiraan Prinsip-Pertama) QI-JUN
LIU1,2*
& ZHENG-TANG LIU3 1School of Physical
Science and Technology, Southwest Jiaotong University, Key Laboratory
of Advanced Technologies of Materials, Ministry of Education
of China, Chengdu 610031 People’s Republic
of China 2Bond and Band Engineering
Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure
Science and Technology, Southwest Jiaotong University, Chengdu
610031 People’s Republic
of China 3State Key Laboratory
of Solidification Processing, Northwestern Polytechnical University Xi’an 710072 People’s
Republic of China Diserahkan: 25
Ogos 2013/Diterima: 3 Februari 2016 ABSTRACT The first-principles calculations
were performed to investigate the structural, elastic, mechanical
and electronic properties of α-Al2O3 at
applied pressure up to 50 GPa. The obtained ground state properties
were in agreement with previous experimental and theoretical
data. The elastic constants, bulk modulus, shear modulus, Young’s
modulus and anisotropy have been calculated as pressure increased.
It was found that there was a brittle-ductile transition at
about 23.2 GPa. The increasing ratio Ba /Bc with pressure
indicates the weakening chemical bonding and the increasing
anisotropy in this compound. The electronic structures were
also calculated, which shows that band gaps increase monotonically.
The population analysis showed the charge transfer was mainly
between Al-3s and O-2p as pressure increased. Keywords: Density functional
theory; elastic properties; electronic structure; α-Al2O3 ABSTRAK Pengiraan prinsip-pertama dijalankan
untuk mengkaji sifat struktur, anjal, mekanik dan elektronik
α-Al2O3 pada
tekanan yang dikenakan sehingga 50 GPa. Sifat keadaan tanah
yang diperoleh adalah sama dengan data uji kaji dan teori yang
terdahulu. Pemalar anjal, modulus pukal, modulus ricih, modulus
Young dan anisotrofi telah dihitung apabila tekanan meningkat.
Didapati bahawa terdapat peralihan rapuh-mulur pada 23.2 GPa.
Peningkatan nisbah Ba
/Bc dengan tekanan
menunjukkan ikatan kimia yang semakin lemah dan anisotrofi yang
semakin meningkat dalam sebatian ini. Struktur elektronik juga
dihitung yang menunjukkan bahawa jurang jalur meningkat secara
senada. Analisis penduduk menunjukkan pemindahan caj antara
Al-3s dan O-2p apabila tekanan meningkat. Kata kunci: Sifat anjal; struktur elektronik; teori fungsi ketumpatan;
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