Pressure-induced polymorphism in Al3BC3: A first-principles study

摘要：

Al3BC3, an isostructural phase to Mg3BN3, experienced no pressure-induced phase transformation that occurred in the latter material (J. Solid State Chem. 154 (2000) 254-256). The discrepancy is not clear yet. Using the first-principles density functional calculations, we predict that Al3BC3 undergoes a hexagonal-to-tetragonal structural transformation at 24GPa. The predicted phase equilibrium pressure is much higher than the previously reported pressure range, i.e., 2.5-5.3 GPa, conducted on phase stability of Al3BC3. A homogeneous orthorhombic shear strain transformation path is proposed for the phase transformation. The transformation enthalpy barrier is estimated to yield a low value, i.e., 0.129eV/atom, which ensures that the transformation can readily take place at the predicted pressure.

关键词： Al3BC3 High pressure Phase transformation Density functional calculations: Equation of state

作者: Jingyang Wang Yanchun Zhou Zhijun Lin Ting Liao

作者单位: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 567-571

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）