Investigation of Chemical Bond Characteristics, Thermal Expansion Coefficients and Bulk Moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by Using a Dielectric Chemical Bond Method
文献类型：期刊论文
| 作者 | Li HY ; Zhang SY ; Zhou SH ; Cao XQ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 30期号:12页码:1892-1898 |
| 关键词 | SPIN-GLASS PYROCHLORE NEUTRON-DIFFRACTION MOLYBDENUM OXIDES SELECTIVE OXIDATION CRYSTAL-STRUCTURES LATTICE ENERGY Y2MO2O7 SUSCEPTIBILITIES PHOTOEMISSION SPECTROSCOPY |
| ISSN号 | 0192-8651 |
| 通讯作者 | zhang sy |
| 中文摘要 | theoretical researches are performed on the alpha-r2moo6 (r = y, gd, tb dy, ho, er, tm and yb) and pyrochlore-type r2mo2o7 (r = y, nd, sm, gd, tb and dy) rare earth molybdates by using chemical bond theory of dielectric description. the chemical bonding characteristics and their relationship with thermal expansion property and compressibility are explored. the calculated values of linear thermal expansion coefficient (ltec) and bulk modulus agree well with the available experimental values. the calculations reveal that the ltecs and the bulk moduli do have linear relationship with the ionic radii of the lanthanides: the ltec decreases from 6.80 to 6.62 10(-6)/k and the bulk modulus increases from 141 to 154 gpa when r goes in the order gd, tb dy, ho, er, tm, and yb in the alpha-r2moo6 series; while in the r2mo2o7 series, the ltec ranges from 6.80 to 6.61 10(-6)/k and the bulk modulus ranges from 147 to 163 gpa when r varies in the order nd, sm, gd, tb and dy. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268150400013 |
| 公开日期 | 2010-05-04 |
| 源URL | [http://202.98.16.49/handle/322003/11553]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li HY,Zhang SY,Zhou SH,et al. Investigation of Chemical Bond Characteristics, Thermal Expansion Coefficients and Bulk Moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by Using a Dielectric Chemical Bond Method[J]. journal of computational chemistry,2009,30(12):1892-1898. |
| APA | Li HY,Zhang SY,Zhou SH,&Cao XQ.(2009).Investigation of Chemical Bond Characteristics, Thermal Expansion Coefficients and Bulk Moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by Using a Dielectric Chemical Bond Method.journal of computational chemistry,30(12),1892-1898. |
| MLA | Li HY,et al."Investigation of Chemical Bond Characteristics, Thermal Expansion Coefficients and Bulk Moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by Using a Dielectric Chemical Bond Method".journal of computational chemistry 30.12(2009):1892-1898. |
入库方式： OAI收割
来源：长春应用化学研究所
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