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Citation: Wang Tao, Dai Yong-Bing, Ouyang Si-Ke, Shen He-Sheng, Wang Qing-Kang, Wu Jian-Sheng. Comparison between C54 and C49 Phase of TiSi₂ by ab initio Calculaltions[J]. Acta Physico-Chimica Sinica, ;2004, 20(12): 1423-1427. doi: 10.3866/PKU.WHXB20041205 shu

Comparison between C54 and C49 Phase of TiSi₂ by ab initio Calculaltions

1.
Research Institute of Micro/Nano Science and Technology, Shanghai Jiao Tong University; School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai　200030

Received Date: 21 May 2004
Available Online: 15 December 2004

The ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA) has been utilized to compare C49 and C54 TiSi2 in terms of the structural, elastic and electronic properties. It has been and found out that C49 TiSi2 has less symmetry and smaller bulk modulus, lower melting point, stronger antibonding states above Femi level, weaker ionicity than C54 TiSi2, even though their formation energies are almost equal to each other.
- TiSi2;Bulk modulus;Ab initio;Ultrasoft pseudopotential
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Comparison between C54 and C49 Phase of TiSi2 by ab initio Calculaltions

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通讯作者: 陈斌, bchen63@163.com

Comparison between C54 and C49 Phase of TiSi₂ by ab initio Calculaltions