B1结构MoN和WN晶体声子谱的计算

用群论方法导出Bl结构MoN和WN晶体的弹性常数和力常数的关系。根据采用LMTO—ASA 方法计算得到的这两种晶体Bl结构平衡晶格常数和弹性常数,对其力常数和声子谱作第一原理的计算。     

一维复式晶格频谱密度和范.霍夫奇异性

计算了一维复式晶格振动的频谱密度和范·霍夫(VanHove)奇点,讨论了范·霍夫奇点附近的奇异性以及原子质量和力常数对频谱密度曲线的影响.结果表明:一维复式格子有3个奇点,奇点类型和数目不满足Mose关系式.当原子质量比或力常数比增大时,声学波和光学波的频谱密度都增大,它们的奇点位置都将发生改变,而当质量比或力常数比很大时,奇点数减为2.     

PH,PH+和PH-基态的解析势能函数

利用分子反应静力学的原理和分子的群论原理,确定了PH,PH 和PH-基态的离解极限;使用多种方法,多种基组对PH,PH 和PH-的基态的平衡核间距、谐振频率和离解能进行了优化计算,且将计算结果与实验结果进行了比较,得出最优方法和基组。在此基础上对PH,PH 和PH-的基态进行了单点能扫描,并用最小二乘法拟合出相应的Murrell-Sorbie势能函数;从拟合出的解析势能函数出发,计算出了基态的光谱常数Be,αe和ωeχe,以及二阶、三阶和四阶力常数f2,f3,f4.对PH分子计算的理论结果与实验值一致.对PH,PH 基态光谱常数的计算还与其他理论计算值进行对比,结果也非常接近.     

BaVS_3化合物电子结构、晶格动力学、热力学研究

采用基于第一性原理计算的平面波赝势方法,在局域密度近似下对六角结构的BaVS3电子结构进行计算,接着采用线性响应的密度泛函微扰理论研究了BaVS3化合物的晶格动力学性质以及热力学性质.获得了自力常数、原子间力常数以及定容比热.     

热电笼状物声子作用对其反常比热容的影响

笼状物材料具有极低的晶格热导率，表现出非常优秀的热电性能. 但是，笼状物中束缚在笼子中的原子与笼子的相互作用形式尚不明确，这种相互作用与其反常热力学性质的关系仍有很多争议. 使用从头算晶格动力学计算方法计算笼状物Ba8Ga16Ge30 (BGG)的声子以及比热容，利用同位素Ge-76替换的方法研究束缚原子与笼子的相互作用. 结果表明，束缚原子与笼子之间存在着明显的耦合作用，这种耦合作用对笼状物反常热力学行为的产生具有重要意义.     

Hubbard模型的局域方法三阶近似

应用局域方法近似对Hubbard模型作了三阶计算。考虑到同格点及相邻格点的电子和自旋相关,计算了相关能、基态能和局域磁矩,结果表明:在U和n较大时,三阶计算结果对保留项的二阶计算结果的修正比对略去项的二阶计算结果的修正小得多,从而说明,在二阶计算中项的贡献是重要的,不能略去。保留项的二阶计算结果可用于一般精度的计算。     

热电笼状物声子作用对其反常比热容的影响（英文）

笼状物材料具有极低的晶格热导率,表现出非常优秀的热电性能.但是,笼状物中束缚在笼子中的原子与笼子的相互作用形式尚不明确,这种相互作用与其反常热力学性质的关系仍有很多争议.使用从头算晶格动力学计算方法计算笼状物Ba_8Ga_(16)Ge_(30)(BGG)的声子以及比热容,利用同位素Ge-76替换的方法研究束缚原子与笼子的相互作用.结果表明,束缚原子与笼子之间存在着明显的耦合作用,这种耦合作用对笼状物反常热力学行为的产生具有重要意义.     

压力下Si/Ge超晶格热电材料的声子谱和群速度

利用面心立方模型和晶格动力学理论计算了Si/Ge超晶格材料的纵向(z)和横向(x)声学声子谱,用半解析的方法计算了声学声子传播的群速度.计算结果表明,纵向声子谱有简并的现象,横向声子谱没有简并,在布里渊区的中心和边界,纵向和横向声子的群速度几乎减小为零.引入流体静力学压力并修正应变存在时的力常数,研究了应变对超晶格材料声子谱和群速度的影响,结果表明,静压使声学声子的频率系统性上升,使声学声子的群速度明显增大.     

三阶切触法加工自由曲面无干涉刀位规划

基于三阶切触法刀具包络曲面的局部重建原理,提出了刀具可行空间约束下平底刀加工自由曲面的无干涉刀位规划方法. 通过工件表面到刀具轴线的距离来分析刀具与工件的局部和整体干涉,并解析求解二阶切触刀具姿态,进而建立二阶切触无干涉刀具可行空间. 在此基础上,通过计算设计曲面与包络曲面沿进给垂直方向的诱导法曲率导数,在可行空间内优化搜索最接近三阶切触的刀位. 拉伸曲面和螺旋曲面的刀位规划和切削带宽的计算结果表明,该方法可以有效地避免刀具干涉,并显著提高加工效率.     

解非线性方程的一族三阶迭代方法

提出一种求非线性方程f(x)=0近似解的迭代方法, 并证明了该方法具有三阶收敛的性质, 该方法在迭代过程中避免了计算f(x)的二阶导数, 从而减少了运算量. 数值实验结果表明, 该方法与牛顿方法及其他几种三阶收敛方法相比效率更高.     

Lattice thermal conductivity of boron nitride nanoribbon from molecular dynamics simulation

The lattice thermal conductivity of boron nitride nanoribbon(BNNR) is calculated by using equilibrium molecular dynamics(EMD) simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function(HCACF). HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride(BN) monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.     

金属Ti热学性质第一原理研究

应用基于密度泛函与密度泛函微扰理论的平面波赝势方法计算一组不同晶格常数下六角密堆积(hcp)结构金属Ti的声子谱及相应的静态总能,由此得到不同晶格常数下的自由能,由准谐近似及自由能极小判据得到自由能与温度的关系,进而计算热膨胀系数、定容摩尔热容及定压摩尔热容与温度的关系,对热膨胀系数及定容摩尔热容的第一原理计算值与德拜理论计算值进行比较。结果表明:295 K下声子谱理论值与实验值除在[001]方向上的光学纵模有少量偏差外,其余部分符合得很好;hcp结构金属Ti有一定程度的各向异性热膨胀,沿c轴方向与a轴方向的热膨胀系数比值为1.5左右;热膨胀系数、定容摩尔热容及定压摩尔热容第一原理计算值在较宽的温度范围内与已有的实验数据相符;热膨胀系数的德拜理论值仅在室温以下温区与实验结果相符;定容摩尔热容的第一原理计算值与德拜理论值在中温区有少量偏差,在低温及高温区非常接近。     

化学镀Zn对n型Bi2Te2.4Se0.6合金热电性能的影响

为了研究化学镀Zn对n型Bi2Te2.4Se0.6材料的热电性能的影响及作用机制,采用化学镀法制备n型Zn/Bi2Te2.4Se0.6纳米粉体,并结合放电等离子烧结烧制成块体材料,n型Zn/Bi2Te2.4Se0.6热电材料的Seebeck系数(SS)提升,热导率显著降低,其中0.15％Zn/Bi2Te24Se06的热导率最低,在371 K达到最小值0.74 W/(m·K),这是由于载流子浓度的降低引起电子热导减小,以及第二相和晶界增多引起声子散射造成晶格热导降低.结果表明,0.15％Zn/Bi2Te2.4Se0.6的热电优值(ZT)有很大的提升,在421 K达到1.06.     

石墨烯的晶格振动与导热机理的研究

石墨烯具有独特的结构和导热性质,在微电子领域也具有巨大的应用潜力。采用价力场方法研究石墨烯中的晶格振动,得出了石墨烯晶格振动的频率方程,计算出了石墨烯内光学声子与声学声子的色散曲线。探讨了石墨烯的导热机理,得出晶格振动的剧烈程度、石墨烯的尺寸、温度和基底等是影响石墨烯导热性能的主要因素。     

Thermal conductivity measurement of InGaAs/InGaAsP superlattice thin films

The thermal conductivities of InGaAs/ InGaAsP superlattices with different period lengths were measured from 100 to 320 K using 3ω method. In this temperature range, the thermal conductivities were found to decrease with an increase in temperature. For the period length-dependant thermal conductivity, the minimum value does exist at a certain period length, which demonstrates that at a short period length, superlattice thermal conductivity increases with a decrease in the period length. When the period is longer than a certain period length, the interface thermal resistance dominates in phonon transport. The experimental and theoretical results confirmed the previous predictions from the lattice dynamics analysis, i.e. with the increase in period length, the dominant mechanisms of phonon transport in superlattices will shift from wave mode to particle mode. This is crucial for the cutoff of the phonons and lays a sound foundation for the design of superlattice structures.     

Enhancing thermoelectric performance of Cu-modified Bi0.5Sb1.5Te3 by electroless plating and annealing

With the capacity of energy conversion from heat to electricity directly, thermoelectric materials have been considered as an alternative solution to global energy crisis. In this work, Cu modified Bi_(0.5)Sb_(1.5)Te_3(BST)composites are prepared by a facile electroless plating Cu method, spark plasma sintering, and annealing. The annealed 0.22 wt.%Cu/BST has an enhanced peak Figure of Merit(z T) of ~ 0.71 at 573 K with high average z T of0.65 in the wide temperature range between 300 and 573 K. Due to the significant increase of electrical conductivity and low lattice thermal conductivity, the annealed 0.22 wt.%Cu/BST shifts peak z T to high temperature, and shows 492% enhancement than that of pristine BST with z T of 0.12 at 573 K. Through detailed structural characterization of the annealed 0.22 wt.%Cu/BST, we found that Cu can dope into BST matrix and further form Cu2 Te nanoprecipitates, dislocations, and massive grain boundaries, leading to a low lattice thermal conductivity of 0.30 Wm-1 K-1 in the annealed 0.22 wt.%Cu/BST. Such enhanced peak z T in high-temperature and high average z T in the wide temperature range shows that the electroless plating Cu method and annealing can improve the thermoelectric performance of commercial BST and expand the applicability of Bi_2Te_3 thermoelectric materials in the power generations.     

Thermal conductivity of nanoscale thin nickel films

The inhomogeneous non-equilibrium molecular dynamics (NEMD) scheme is applied to model phonon heat conduction in thin nickel films. The electronic contribution to the thermal conductivity of the film is deduced from the electrical conductivity through the use of the Wiedemann-Franz law. At the average temperature of T=300 K, which is lower than the Debye temperature ΘD=450 K, the results show that in a film thickness range of about 1?11 nm, the calculated cross-plane thermal conductivity decreases almost linearly with the decreasing film thickness, exhibiting a remarkable reduction compared with the bulk value. The electrical and thermal conductivities are anisotropic in thin nickel films for the thickness under about 10 nm. The phonon mean free path is estimated and the size effect on the thermal conductivity is attributed to the reduction of the phonon mean free path according to the kinetic theory.     

双六方密堆积结构稀土元素热膨胀的电子理论

理论确定双六方密堆积结构的La,Ce,Pr和Nd的点阵常数与温度间的函数关系,比较了298K时线膨胀系数的理论值与实验值,并指出热膨胀对微观结构是敏感的。     

Investigation of the thermal conductivities across metal-insulator transition in polycrystalline VO2

Previous reports about the thermal conductivities of VO2 showed various temperature dependences across metal-insulator transition (MIT) temperature. In this work, polycrystalline VO2 samples were fabricated by spark plasma sintering of VO2 powder. Temperature dependences of their thermal conductivities were investigated using laser flash technique, and the thermal conductivity showed a significant decrease trend from metal-phase to insulator phase. Electrical transport properties were investigated to confirm both carrier and lattice contribution to the thermal conductivity. It is found that the lattice thermal conductivity decreased significantly across MIT point, which may be caused by soft phonon mode in metal phase of VO2 .     

纳米尺度孔隙内气体导热系数的分子动力学模拟

应用Lennard-Jone作用势,在300K和0.1MPa条件下,对边长20nm的立方体孔隙内氮气的导热系数进行了平衡分子动力学模拟. 结果得出分子分速度和速率的分布与统计力学得到的Maxwell速度和速率分布曲线基本一致,并且分子的平均自由程受到孔隙壁的严格限制. 通过Green-Kubo关系式计算得出了孔隙内氮气的导热系数,并与文献中的结果进行了比较,模拟结果接近于实验值,仅为同样条件下自由空间氮气的导热系数的1/3左右.