Structural phase transition of gold under uniaxial, tensile, and triaxial stresses: An ab initio study

Murat Durandurdu

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Structural phase transition of gold under uniaxial, tensile, and triaxial stresses: An ab initio study

机译：金在单轴，拉力和三轴应力下的结构相变：从头算研究

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The behavior of gold crystal under uniaxial, tensile, and three different triaxial stresses is studied using an ab initio constant pressure technique within a generalized gradient approximation. Gold undergoes a phase transformation from the face-centered-cubic structure (fcc) to a body-centered-tetragonal (bct) structure having the space group of I4/mmm with the application of uniaxial stress, while it transforms to a face-centered-tetragonal (fct) phase within I4/mram symmetry under uniaxial tensile loading. Further uniaxial compression of the bct phase results in a symmetry change from I4/mmm to P_1 at high stresses and ultimately structural failure around 200.0 GPa. For the case of triaxial stresses, gold also converts into a bct state. The critical stress for the fcc-to-bct transformation increases as the ratio of the triaxial stress increases. Both fct and bct phases are elastically unstable.

机译：使用从头算恒压技术在广义梯度近似中研究了金晶体在单轴，拉伸和三个不同三轴应力下的行为。在单轴应力作用下，金经历了从面心立方结构（fcc）到空间中心为I4 / mmm的体心四边形（bct）结构的相变，同时转变为面心单轴拉伸载荷下I4 / mram对称性内的-四方（fct）相。 bct相的进一步单轴压缩导致在高应力下从I4 / mmm到P_1的对称性变化，最终导致200.0 GPa附近的结构破坏。对于三轴应力，金还转换为bct状态。 fcc到bct转变的临界应力随三轴应力之比的增加而增加。 fct和bct相都是弹性不稳定的。

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来源
《Physical review》 |2007年第2期|024102.1-024102.5|共5页
作者
Murat Durandurdu;
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作者单位

Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA;

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正文语种 eng
中图分类固体物理学;
关键词
crystallographic aspects of phase transformations; pressure effects; structural modeling: serial-addition models; computer simulation; density functional theory; local density approximation; gradient and other corrections;

机译：相变的晶体学方面;压力影响;结构建模：串行添加模型;计算机模拟;密度泛函理论;局部密度近似;渐变和其他校正;

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Structural phase transition of gold under uniaxial, tensile, and triaxial stresses: An ab initio study

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