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国家自然科学基金(51102009)

作品数:4 被引量:4H指数:1
相关作者:邵晓红冯志芳翟东张平韦昭更多>>
相关机构:北京化工大学北京应用物理与计算数学研究所更多>>
发文基金:国家自然科学基金更多>>
相关领域:理学更多>>

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First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy
2015年
Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory (DFF). The special quasi-random structure (SQS) method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range.
韦昭翟东邵晓红鲁勇张平
A density-functional theory investigation on desorption of O_2 on Sn(111) and its comparison with initial oxidation on the X(111)(X=Si,Ge,Sn,Pb) surfaces
2012年
The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn(lll) 2 × 2 surface. The chemisorbed adsorption precursor states for O2 are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O2 on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O2 on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O2 adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.
胡自玉万平玉侯志灵邵晓红
Li修饰B_(12)N_(12)储氢行为的密度泛函理论研究
2012年
采用基于密度泛函理论(DFT)的第一性原理投影缀加波方法,研究了Li修饰的B12N12笼子的储氢行为.计算结果表明:Li原子吸附在B12N12笼子的四元环和六元环相交的B-N桥位上,相对于其它六个高对称吸附位置更稳定,B12N12笼子周围最多可以吸附3个Li原子,最稳定的构型是三个Li原子同时吸附在N原子顶位(Top-Nsite).每个Li原子的周围能吸附三个氢分子,笼子外侧还可以吸附两个氢分子,内部最多可以吸附5个氢分子.考虑到笼内和笼外的吸附,B12N12笼子总的储氢量(氢分子)达到9.1%(w).
许文杰胡自玉邵晓红
关键词:第一性原理修饰储氢吸附能
铜钨合金高温高压性质的第一性原理研究被引量:4
2014年
采用基于密度泛函理论的第一性原理方法,研究了三种不同比例铜钨合金(Cu3W,Cu W,Cu W3)的基态及高温、高压下的电子结构、弹性性质和热力学性质.弹性常数计算结果表明Cu3W为结构不稳定相,Cu W和Cu W3为结构稳定相,与声子色散曲线得到的结论一致.通过对态密度的分析,发现随压强的增大,金属键键能增大,并且态密度有向深能级移动的趋势.通过准简谐德拜模型和准简谐近似模型分别计算、分析和对比了三种铜钨合金在不同温度和压强下的体弹模量、热膨胀系数、德拜温度和比热容.
翟东韦昭冯志芳邵晓红张平
关键词:电子结构热力学性质
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