Phase transition and elastic constants of CaO from first-principle calculations

Deng Y; Jia OH; Chen XR; Zhu J

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Phase transition and elastic constants of CaO from first-principle calculations

机译：通过第一性原理计算得出CaO的相变和弹性常数

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The structural B1-B2 phase transition of CaO and the elastic properties of the B1 phase of CaO are investigated by ab initio plane-wave pseudopotential density functional theory method. The dependences of the elastic constants c(ij), the aggregate elastic modulus B-s and G, the elastic anisotropic parameter A, and the Debye temperature Theta(D) on pressure are successfully discussed. From the usual condition of equal enthalpies, we find that the structural B1-B2 phase transition of CaO occurs at 62.8GPa, consistent with the experimental value 61 GPa. From our elastic constants of CaO under pressure, we find that the B1-B2 structural transformation occurs at about 178 GPa by the elastic instability, which is far higher than the transition pressure 62.8 GPa. (c) 2006 Elsevier B.V. All rights reserved.

机译：通过从头算平面波pot势密度泛函理论方法研究了CaO的结构B1-B2相变和CaO的B1相的弹性。成功地讨论了弹性常数c（ij），总弹性模量B-s和G，弹性各向异性参数A和德拜温度Theta（D）对压力的依赖性。从焓相等的通常条件出发，我们发现CaO的结构B1-B2相变发生在62.8GPa，与实验值61 GPa一致。根据我们在压力下的CaO弹性常数，我们发现B1-B2的结构不稳定性在大约178 GPa时发生了弹性不稳定性，这远远高于转变压力62.8 GPa。（c）2006 Elsevier B.V.保留所有权利。

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《Physica, B. Condensed Matter》 |2007年第2期|共4页
作者
Deng Y; Jia OH; Chen XR; Zhu J;
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正文语种 eng
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phase transition; elastic properties; generalized gradient approximation; CaO; ALKALINE-EARTH OXIDES; HIGH-PRESSURE; AB-INITIO; THERMODYNAMIC PROPERTIES; CRYSTALS; MGO; PSEUDOPOTENTIALS; INSTABILITIES; TEMPERATURE; STRESS;

机译：相变;弹性性质;广义梯度近似;CaO;碱土金属氧化物;高压;AB-INITIIO;热力学性质;晶体;MGO;伪电位;不稳定性;温度;应力;

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Phase transition and elastic constants of CaO from first-principle calculations

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