Au-Sn金属间化合物的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势法,计算研究了Au-Sn二元系金属间化合物的生成焓、结合能、电子结构、弹性性质和结构稳定性. 计算结果表明：Au₅Sn合金的生成焓最小,说明Au₅Sn较容易生成,但Au₅Sn在热力学和力学上是不稳定的;AuSn₂和AuSn₄的键合作用较强,弹性模量、剪切模量均大于AuSn和Au₅Sn;从电子结构的角度,AuSn₂和AuSn₄ 的成键主要来自于Au原子d 轨道与Sn原子p轨道的杂化;而AuSn以Sn–Sn键的相互作用为主,Au₅Sn相中Au 的占比较大,导致Au–Au共价键发挥作用,抑制了Sn导带p电子的成键. 关键词： 电子结构 弹性性质 第一性原理 Au-Sn金属间化合物     

W-Cu合金力学性能的第一性原理计算

采用基于密度泛函理论的第一性原理分析方法的CASTEP软件,计算了W-Cu_x(x=6.25,12.5,18.75,25,31.25,37.5,43.75,50)合金的晶格参数、体模量、剪切模量、杨氏模量等力学常数,还计算了焓变值、能带结构、电子态密度和电荷布局,研究Cu不同含量对W-Cu合金力学性能的影响.结果表明：Cu的添加会增加W基体触头材料的可塑性,韧性大小随着Cu含量的升高而增加,在掺杂比例为43.75%时达到最大值,韧性增加使得产生微裂纹的概率减小;另外还计算了W-Cu合金的态密度、能带结构和电荷布局,结果表明随着Cu含量的增加,共价性降低,金属性增强,便于加工成型.     

第一原理研究铝锂金属间化合物

运用密度泛函理论系统地研究了二元铝锂金属间化合物Al₃Li、AlLi、Al₂Li₃和Al₄Li₉的结构、形成热、弹性和电子结构.通过计算四种金属间化合物的形成热,证明了金属间化合物中铝和锂之间具有强烈的化学作用. 在富锂金属间化合物中,随着锂的含量的增加,金属间化合物热力学稳定性呈线性减弱. 计算金属间化合物的单晶弹性常数可以得出四种金属间化合物都是机械稳定的. 运用Voigt-Reuss-Hil     

BCC结构TiCrTaV合金的电子结构及力学性能的第一性原理计算

利用基于密度泛函理论的第一性原理方法计算TiCrTaV多组元合金中两种BCC结构的结构稳定性、力学性能、德拜温度、电子结构和布居分析. 生成焓和内聚能结果表明BCC1的结构稳定性更好,更容易形成. 弹性常数和模量表明BCC1的强度和韧性更强,BCC2的抗剪切能力和刚度更好,两种结构均具有弹性各向异性. 德拜温度和Grüneisen参数结果表明BCC2的键合强度和热稳定性更好. 电子结构和布居分析表明两种结构均包含共价键和金属键. Ta原子形成的共价键强度更大,金属键仅存在于Ti、Cr和V原子之间. 元素成键后Ti和V原子失去电子,Cr和Ta原子得到电子.     

BCC结构TiCrTaV合金的电子结构和力学性能的第一性原理计算

利用基于密度泛函理论的第一性原理方法计算TiCrTaV多组元合金中两种BCC结构的结构稳定性、力学性能、德拜温度、电子结构和布居分析.生成焓和内聚能结果表明BCC1的结构稳定性更好,更容易形成.弹性常数和模量表明BCC1的强度和韧性更强,BCC2的抗剪切能力和刚度更好,两种结构均具有弹性各向异性.德拜温度和Grüneisen参数结果表明BCC2的键合强度和热稳定性更好.电子结构和布居分析表明两种结构均包含共价键和金属键. Ta原子形成的共价键强度更大,金属键仅存在于Ti、Cr和V原子之间.元素成键后Ti和V原子失去电子,Cr和Ta原子得到电子.     

金属氢化物力学性能的第一性原理研究

采用第一性原理方法详细研究了氟化钙结构的多种金属氢化物MH₂ (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc, Ti, Zr, Hf)的力学性质(弹性常数、体弹模量、剪切模量、杨氏模量).计算结果表明, MH₂ (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc)在低温下具有稳定的氟化钙结构,其抵抗体积形变, 切应变和拉伸(或压缩)形变的能力从LaH₂, NdH₂, GdH₂, TbH₂, YH₂, DyH₂, HoH₂, ErH₂, LuH₂到ScH₂逐次递增, 而MH₂ (M= Ti, Zr, Hf)在低温下的氟化钙结构不稳定.通过对两种稳定的氢化物(TbH₂, ErH₂) 和两种不稳定的氢化物(TiH₂, HfH₂)的电子态密度以及差分电荷密度进行对比, 发现它们的稳定性与金属和氢之间的相互作用有密切关系.     

Mg-Y-Zn合金三元金属间化合物的电子结构及其相稳定性的第一性原理研究

采用基于密度泛函的第一性原理平面波赝势方法计算Mg-Y-Zn合金三元金属间化合物X-Mg₁₂YZn 相和W-Mg₃Y₂Zn₃相的晶格常数、形成焓和电子结构. 形成焓的计算结果表明, X-Mg₁₂YZn相和W-Mg₃Y₂Zn₃相都具有负的形成焓, 并且W-Mg₃Y₂Zn₃相的形成焓更低; 电子结构的计算分析表明, W-Mg₃Y₂Zn₃相成键峰主要来自Mg的2p轨道、Zn的3p轨道和Y的4d轨道的贡献. 而X-Mg₁₂YZn相成键峰主要来自Mg的3s和2p轨道、Zn的3p轨道和Y的4d轨道的贡献. 对W-Mg₃Y₂Zn₃相(011)面和X-Mg₁₂YZn相(0001)面的电荷密度分析表明, 两相中Zn-Y原子间都形成了共价键, 且W-Mg₃Y₂Zn₃相的共价性比X-Mg₁₂YZn相的共价性更强. 在费米能级低能级处, W-Mg₃Y₂Zn₃相具有更多的成键电子数, 决定了W-Mg₃Y₂Zn₃相比X-Mg₁₂YZn相有更好的相稳定性.     

Mg2Sn电子结构及热力学性质的第一性原理计算

采用基于第一性原理的赝势平面波方法系统地计算了Mg2Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg2Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg2Sn的热力学性质如等容比热和德拜温度.计算Mg2Sn的热导率并与实验数据相比较.     

铀的弹性、能带结构和光学常数的第一性原理计算

采用密度泛函理论,赝势平面波方法计算了金属铀a相的晶体结构,弹性常数,体模量,电子能带结构和光学常数(折射率n和消光系数k)等.其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合.计算得到了铀的光学常数,与实验结果作了对比并进行了分析说明.     

Nb掺杂影响NiTi金属间化合物电子结构的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了Nb元素掺杂对B2构型NiTi金属间化合物电子结构的影响.点缺陷生成能的计算结果表明,Nb原子掺杂后,NiTi中产生Ni原子和Ti原子空位和反位点缺陷所需要的能量均明显升高;态密度计算结果表明,Nb原子掺杂后与临近原子发生了明显的s-s, p-p和d-d电子相互作用,增加了与临近原子之间的电荷密度,有利于Nb与合金原子的成键.这些由Nb掺杂所导致的NiTi电子结构和键合特征的变化均有利于促进Nb与合金原子的相互作用,在一定程 关键词： NiTi金属间化合物 点缺陷 电子结构 第一性原理计算     

First-principles investigation on the structural and elastic properties of cubic-Fe_2 TiAl under high pressures

The structural, elastic, and thermodynamic properties of cubic-Fe 2 TiAl under high temperatures and pressures are investigated by performing ab initio calculation and using the quasi-harmonic Debye model. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. The thermodynamic properties of Fe 2 TiAl such as thermal expansion coefficient, Debye temperature, and heat capacity in ranges of 0 K-1200 K and 0 GPa-250 GPa are also obtained. The calculation results indicate that the heat capacities at different pressures all increase with temperature increasing and are close to the Dulong-Petit limit at higher temperatures, Debye temperature decreases with temperature increasing, and increases with pressure rising. The cubic-Fe 2 TiAl is stable mechanically under 250 GPa. Moreover, under lower pressure, thermal expansion coefficient rises rapidly with temperature increasing, and the increasing rate becomes slow at higher pressure.     

Mg_2Ge吸收系数和能量损失函数的第一性原理计算

应用密度泛函理论框架下的第一性原理超软赝势平面波方法系统地计算了Mg_2Ge基态的电子结构、电子态密度、弹性常数以及主要光电性质.计算结果表示Mg_2Ge是一种间接带隙半导体,禁带宽度为0.2136 eV;其价带主要由Ge的4s,4p态电子组成,导带则主要由Mg的3s,3p以及Ge的4p态电子组成;静态介电常数ε_1(0)=25.294;折射率n_0=4.5043;吸收系数最大峰值为396560.9 cm~(-1);通过计算弹性常数解释了Mg_2Ge的脆性;并分析了所计算的Mg_2Ge光电性质和其能带结构,为Mg_2Ge提供了在光电应用领域的理论依据和实验指导.     

First-principles investigation on the structural and elastic properties of cubic-Fe,TiAl under high pressures

The structural, elastic, and thermodynamic properties of cubic-Fe2TiA1 under high temperatures and pressures are investigated by performing ab initio calculation and using the quasi-harmonic Debye model. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. The thermodynamic properties of Fe2TiA1 such as thermal expansion coefficient, Debye temperature, and heat capacity in ranges of 0 K-1200 K and 0 GPa-250 GPa are also obtained. The calculation results indicate that the heat capacities at different pressures all increase with temperature increasing and are close to the Dulong-Petit limit at higher temperatures, Debye temperature decreases with temperature increasing, and increases with pressure rising. The cubic-FezTiA1 is stable mechanically under 250 GPa. Moreover, under lower pressure, thermal expansion coefficient rises rapidly with temperature increasing, and the increasing rate becomes slow at higher pressure.     

First-principles calculations on temperature-dependent elastic constants of rare-earth intermetallic compounds: YAg and YCu

We present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure by using a first-principles approach. The elastic moduli as a function of temperature are predicted from the combination of static volume-dependent elastic constants obtained by the first-principles total-energy method with density-functional theory and the thermal expansion obtained by the first-principles phonon calculations with density-functional perturbation theory. The comparison between our calculated results and the available experimental data for Ag and Cu provides good agreements. In the calculated temperature 0-1000 K, the elastic constants of YAg and YCu follow a normal behavior with temperature that those decrease with increasing temperature, and satisfy the stability conditions for B2 structures. The Cauchy pressure for YAg and YCu as a function of temperature is also discussed, and our results mean that YAg and YCu become more ductile while increasing temperature.     

PtN2的结构和力学性质的第一性原理计算

采用平面波赝势密度泛函理论方法计算了PtN₂的坐标、平衡态的晶格常数、体弹模量、剪切模量和弹性常数,计算结果与已有的实验值和理论值符合较好.通过能量与体积曲线,可知ST_AA结构比黄铁矿结构具有更低的能量.根据计算结果和Pugh提出的经验判据,PtN₂是易脆的硬物质,随着压强增加PtN₂的脆性逐渐过渡到延性.两种结构的能带结构和态密度表明了黄铁矿结构的PtN₂是半导体而ST_AA 关键词： 2')" href="#">PtN₂ 第一性原理 力学性质     

MAX相Nb2SnC和Nb2SnN的力学和热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理,在广义梯度近似下研究了MAX相Nb₂SnC和Nb₂SnN的力学、晶格动力学、电子以及热力学性质.通过弹性常数和声子的计算,研究了Nb₂SnC和Nb₂SnN两种结构的力学稳定性和动力学稳定性;通过对Nb₂SnC和Nb₂SnN的力学性质计算,证明了它们均具有较高的体积模量和剪切性,并且说明了Nb₂SnC和Nb₂SnN是具有弹性各向异性的韧性材料.此外,通过计算电子能带结构和态密度,研究了Nb₂SnC和Nb₂SnN的电子性质和成键性质,结果表明,两个化合物均具有金属导电性和较强的共价键,而且Nb₂SnN比Nb₂SnC具有更强的金属导电性.最后利用声子色散曲线预测了热容、自由能、焓和熵等热力学性质,结果标明,计算出的熵、焓和自由能值变化符合热力学第三定律.     

Os1-xRexB4固溶体系的结构、力学和电子性质的第一性原理研究

利用第一性原理的计算方法,在维也纳从头计算模拟包(VASP)中计算了三种比例Re原子掺杂Os B₄的结构特征及稳定性、电子性质及力学性能.将P42/nmc相Os B₄中的Os元素进行Re元素的替代掺杂,并构建出Os_1-xRe_xB₄(x=0,0.0625,0.125,0.25)固溶体系的结构模型.结果表明:随Re含量的增高Os_1-xRe_xB₄的晶格常数和体积会略微增大,在x高于0.25后发生结构畸变;且P42/nmc-Os_1-xRe_xB₄(x=0,0.0625,0.125)的结构和热力学稳定;态密度主要来源于Os的5d电子和B的2s和2p电子,而Re原子的5d轨道电子对价带和导带态密度也均有贡献,并且随其含量的增高态密度峰值也增大;B-B键和B-Os键具有强共价相互作用是其具有较高的体积和剪切模量的主要原因.随着Re元素的浓度增加,结构的导电性和延展...     

First-principles calculations on the elastic and thermodynamic properties of NbN

<正>The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory（DFT）.The generalized gradient approximation（GGA） with the Perdew-Burke-Ernzerhof（PBE） method is used to describe the exchange-correlation energy in the present work.The calculated equilibrium lattice constant a₀,bulk modulus B₀,and the pressure derivative of bulk modulus B₀’ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data.The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained.Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail.It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model,in which the phononic effect is considered,the relations of（V-V₀）/V₀ to the temperature and the pressure,and the relations of the heat capacity C_V and the thermal expansion coefficientαto temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K.At low temperature,C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature.We predict that the thermal expansion coefficientαof NbN is about 4.20×10^-6/K at 300 K and 0 GPa.     

第一性原理研究压力对Fe2B的结构、机械性质的影响

基于密度泛函理论的第一性原理方法,系统研究了0～30 GPa压力下四方相Fe₂B的结构,稳定性和力学性质等.随着压力的增加,计算得到的晶格参数逐渐减小,所有结构均满足热力学稳定性,体积模量和剪切模量逐渐增大,韧性得到有效改善.硬度呈现先增大后减小的趋势,并在18 GPa压力时达到最大值,各向异性先增大后减小.德拜温度变化趋势与杨氏模量的变化趋势相同.同时还研究了相变结构——正交相的相关性质,结果表明其结构满足热力学稳定性但不满足力学稳定性,是否稳定存在还需要进行后续实验研究.     

Effect of Zr concentration on the mechanical and thermodynamic properties of NbIr3 intermetallic compounds from theoretical estimations

ABSTRACT

The iridium is an important metal which has excellent resistance to corrosion at high temperature. L1₂ intermetallic compounds i.e. Ir₃Nb and Ir₃Zr, with similar lattice parameters are ideal for working at high temperature. They are fully soluble due to their low lattice misfit. A first-principle investigation into the effect of doping Zr with different concentrations on the electronic structure, mechanical and thermodynamic properties of NbIr₃ has been studied to prompt the development of novel high-temperature materials. Nine Zr_xNb_8?xIr₂₄ compounds are carefully considered. The results show that adding Zr into these compounds can strengthen their structural stability and ductility. Nevertheless, it reduces the elastic modulus and elastic stiffness. Simultaneously, with the increase of Zr content, the thermodynamic properties of these compounds decrease. It is also found that the changes of elastic modulus are mainly attributed to the variations of bonds in these compounds.