Dong CHEN
,
Jingdong CHEN
,
Yinglu ZHAO
,
Benhai YU
,
Chunlei WANG
,
Deheng SHI
金属学报(英文版)
doi:10.1016/S1006-7191(08)60082-4
The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab~initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs functions.
关键词:
Elastic constants
,
null
,
null
,
null
Dong CHEN
,
Jingdong CHEN
,
Yinglu ZHAO
,
Hailiang HUO
,
Benhai YU
,
Deheng SHI
金属学报(英文版)
doi:10.1016/S1006-7191(08)60106-4
The crystal and electronic structures of LaNi4.75Sn0.25 intermetallics and LaNi4.5Sn0.5Hy (y=2.0, 2.5) intermediate phase have been investigated by the full-potential linearized augmented plane wave (FP-LAPW) method. Hydrogen occupation sites in LaNi4.5Sn0.5Hy have been determined based on Westlake$'$s criterions: (1) the minimum hole radius is 0.04~nm; (2) the minimum H-H distance is 0.21~nm; as well as geometry optimizations and internal coordinates optimizations. We find that hydrogen atoms prefer to occupy the 12n*, 6m, 12o, 6m* sites in LaNi4.5Sn0.5H2.0 and the 6m*, 4h, 6m, 12o, 12n* sites in LaNi4.5Sn0.5H2.5. The specific coordinates of hydrogen atoms in LaNi4.5Sn0.5Hy are also determined. The results show that hydrogen atoms tend to keep away from tin atoms. The maximum hydrogen content decreases compared with LaNi5. The interactions between Sn and Ni with H play a dominate role in the stability of LaNi4.5Sn0.5-H system. Lattice expansion and increment of Fermi energy E F show that both Sn and H atoms decrease structural stability of these alloys.
关键词:
Rare-earth intermetallics
,
null
,
null
,
null
中国腐蚀与防护学报
N。1Atmospheric Corrosivlty for Steels………………………………………………… .LIANG Caideng HO[I i。-tat（6）Caustic Stress Corrosion Cr。king of Alloy 800 Part 2.The Effect of Thiosul执e……………………………………… KONG De-sheng YANG Wu ZHAO Guo-zheng HUANG De.ltL。ZHANG Yu。。he CHEN She。g-bac（13）SERS slid E16CttOCh6iniC81 Stlldy Of Illhibit1Oli M6ch＆tllsth Of ThlollY68 Oil ITOll ID H....
关键词:
Europhysics Letters
Noncollinear magnetic investigations of the ground state in PrFeAsO have been performed by the density-functional theory. We calculated the total energy and made structure optimization, and the electronic density of states of PrFeAsO was analyzed. There are three different magnetic structures in PrFeAsO defined by experiments. Based on these magnetic structures, we studied four collinear and four noncollinear cases. The ground state is found to take the ordering proposed by Zhao, in which the FeAs plane is of stripe antiferromagnetism and Pr spins are perpendicular to Fe spins. The electronic density of states indicates that for PrFeAsO the increase of the electron Coulomb interaction leads to a decrease in conductivity. Copyright (C) EPLA, 2011
关键词:
high-temperature superconductivity;phase-diagram;oxypnictides;instability
刘建国
,
安振涛
,
张倩
,
杜仕国
,
姚凯
,
王金
材料导报
doi:10.11896/j.issn.1005-023X.2017.04.030
为评估氧化剂硝酸羟胺的热稳定性,使用标准液体铝皿于3 K/min、4 K/min、5 K/min加热速率下进行热分析.借助非等温DSC曲线的参数值,应用Kissinger法和Ozawa法求得热分解反应的表观活化能和指前因子,根据Zhang-Hu-Xie-Li公式、Hu-Yang-Liang-Xie公式、Hu-Zhao-Gao公式以及Zhao-Hu-Gao公式,计算硝酸羟胺的自加速分解温度和热爆炸临界温度,并对热分解机理函数进行了研究.设计了7条热分解反应路径,采用密度泛函理论B3LYP/6-311++G(d,p)方法对硝酸羟胺的热分解进行了动力学和热力学计算.计算结果表明,硝酸羟胺热分解的自加速分解温度TsADT=370.05 K,热爆炸临界温度Te0=388.68K,Tbp0=397.54 K,热分解最可几机理函数的微分形式为f(a) =17×(1-α)18/17.硝酸羟胺热分解各路径中,动力学优先支持路径Path 6、Path 5、Path 4和Path 1生成NO和NO2,其次是Path 2、Path 7和Path 3生成N2和N2O.温度在373 K以下时,Path 1'反应无法自发进行,硝酸羟胺无法进行自发的热分解.从热力学的角度来看,硝酸羟胺在370.05K以下储存是安全的.
关键词:
硝酸羟胺
,
热分析
,
热稳定性
,
热分解机理
,
密度泛函理论
