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密排六方金属中多空位的改进分析型嵌入原子法计算 被引量:2
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作者 文艳妮 张建民 《陕西师范大学学报(自然科学版)》 CAS CSCD 北大核心 2006年第2期34-39,共6页
应用改进分析型嵌入原子法(Modified Analytical Embedded-Atom Method,MAEAM),计算了密排六方(Hexagonal Closed-Packed,HCP)金属(c/a<1.633)单空位形成能以及双空位与三空位的形成能与结合能.空位形成能的最小值或结合能的最大值... 应用改进分析型嵌入原子法(Modified Analytical Embedded-Atom Method,MAEAM),计算了密排六方(Hexagonal Closed-Packed,HCP)金属(c/a<1.633)单空位形成能以及双空位与三空位的形成能与结合能.空位形成能的最小值或结合能的最大值均表明,双空位稳定结构是第一近邻[1n]、第二近邻[2n]或第三近邻[3n];三空位稳定结构是三空位组成两个第一近邻和一个第二近邻[112]、一个第一近邻和一个第二近邻以及一个第三近邻[123]或三个第二近邻[222].这说明在密排六方金属(c/a<1.633)中存在空位聚集趋势. 展开更多
关键词 密排六方金属 空位 改进分析型嵌入原子法
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High-pressure Raman study of osmium and rhenium up to 200 GPa and pressure dependent elastic shear modulus C_(44) 被引量:1
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作者 Jingyi Liu Yu Tao +3 位作者 Chunmei Fan Binbin Wu Qiqi Tang Li Lei 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第3期545-549,共5页
High-pressure Raman scattering from hexagonal close-packed(HCP) metals Os and Re have been extended up to 200 GPa, and the pressure-dependent shear modulus C_(44)has been deduced from the Raman-active mode E_(28), whi... High-pressure Raman scattering from hexagonal close-packed(HCP) metals Os and Re have been extended up to 200 GPa, and the pressure-dependent shear modulus C_(44)has been deduced from the Raman-active mode E_(28), which is generated from the adjacent vibration of atoms in hexagonal planes, providing the valuable information about the elastic properties for HCP metals under high pressure. Combined with the available data of HCP metals from previous works,a further study indicates that the C_(44)/C_(44)ratio would be close to a constant value, 0.01, with increasing atomic number of metals. The results obtained from high-pressure Raman scattering will allow us to probe the elastic anisotropy of the HCP metals at very high pressure. 展开更多
关键词 hexagonal close-packed(hcp)metals OSMIUM RHENIUM high-pressure Raman scattering shear modulus C_(44)
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