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)




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



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



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; α-Al2O3


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