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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 Received: 25 August
2013/Accepted: 3 February 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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