Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation

Variations of energy, stress, and magnetic moment of fcc Ni as a response to shear deformation and the associated ideal shear strength (τ(IS)), intrinsic (γ(SF)) and unstable (γ(US)) stacking fault energies have been studied in terms of first-principles calculations under both the alias and affine shear regimes within the {111} slip plane along the <112> and <110> directions. It is found that (i) the intrinsic stacking fault energy γ(SF) is nearly independent of the shear deformation regimes used, albeit a slightly smaller value is predicted by pure shear (with relaxation) compared to the one from simple shear (without relaxation); (ii) the minimum ideal shear strength τ(IS) is obtained by pure alias shear of {111}<112>; and (iii) the dissociation of the 1/2[110] dislocation into two partial Shockley dislocations (1/6[211] + 1/6[121]) is observed under pure alias shear of {111}<110>. Based on the quasiharmonic approach from first-principles phonon calculations, the predicted γ(SF) has been extended to finite temperatures. In particular, using a proposed quasistatic approach on the basis of the predicted volume versus temperature relation, the temperature dependence of τ(IS) is also obtained. Both the γ(SF) and the τ(IS) of fcc Ni decrease with increasing temperature. The computed ideal shear strengths as well as the intrinsic and unstable stacking fault energies are in favorable accord with experiments and other predictions in the literature.     

FCC金属结构稳定性和声子谱的MAEAM研究

应用改进分析型嵌入原子方法(MAEAM)计算fcc金属的结构稳定性和声子谱.考虑更远邻原子之间的相互作用,提出新的两体势函数,并采用新的截尾处理函数和加强光滑连接条件.通过拟合单空位迁移能、结合能、三个独立弹性常数及晶体平衡条件,确定了模型参数.在体积不变条件下,计算金属不同结构的能量,说明Ag、Al、Au、Cu、Ir、Ni、Pd、Pt和Rh的fcc结构比较稳定.它们的能量-体积曲线与Rose方程结果基本-致,进-步说明了体积变化时的结构稳定性.同时发现[100]、[110]和[111]三个方向声子谱的计算结果符合实验值和其它计算结果.     

FCC金属空位的MAEAM理论研究

应用涉及更远邻原子的改进分析型嵌入原子方法（MAEAM）计算了面心立方（fcc）金属（Ag,Al,Au,Cu,Ir,Ni,Pd,Pt,Rh）的空位性能。在MAEAM计算中,考虑了远邻原子相互作用和单空位迁移能,对两体势进行了坚挺处理,并采用新的截尾函数和加强光滑连接条件对两体势作了截尾处理。同时为了更好的符合面心立方晶体的结合能、弹性常数和平衡条件,调整了多体势的模型常数。未弛豫空位性能计算中考虑了两体势的截尾距离和电子密度分布函数的截尾距离之间近邻原子的作用以及双空位迁移途径周围的原子非对称分布。结果与其它方法计算结果基本一致,但更加接近实验值。对双空位迁移能的计算结果有利地说明了fcc金属双空位5种迁移途径的扩散机制。     

Nucleation of deformation twins in nanocrystalline fcc alloys

An earlier dislocation model for predicting the grain size effect on deformation twinning in nanocrystalline (nc) face-centred-cubic (fcc) metals has been found valid for pure metals but problematic for alloys. The problem arises from the assumption that the stacking-fault energy (γ_SF) is twice the coherent twin-boundary energy (γ_fcc), which is approximately correct for pure fcc metals, but not for alloys. Here we developed a modified dislocation model to explain the deformation twinning nucleation in fcc alloy systems, where γ_SF ≠ 2γ_twin. This model can explain the differences in the formations of deformation twins in pure metals and alloys, which is significant in low stacking-fault energy alloys. We also describe the procedure to calculate the optimum grain size for twinning in alloy systems and present a method to estimate γ_twin.     

Cross section of metastable state population in the photoneutron decay of the E1 giant resonance for 110Pd, 112Cd, and 113In nuclei

The cross sections of isomeric state excitation in the ¹¹⁰Pd(γ, n)^109m Pd, ¹¹²Cd(γ, n)^111m Cd, and ¹¹³In(γ, n)^112m In reactions have been investigated. The measurements were performed in the γ-ray energy range 9–18 MeV with a step ΔE = 0.5 MeV. The dependences of the isomeric ratios on the γ-ray energy are obtained. The experimental data are compared with the results of calculations within the cascade-evaporation model.     

Peculiarities of anharmonic effects in the lattice thermodynamics of fcc metals

Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon–phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting (Ir, Rh) and martensite phase transition (Ca, Sr) points are carried out. A detailed comparison of anharmonic and electron contributions to the heat capacity of these metals is carried out. The computational results for high-temperature heat capacity agree well with the available experimental data.     

Structure and stability of Σ3 grain boundaries in face centered cubic metals

Σ3 grain boundaries form as a result of either growth twinning or deformation twinning in face centered cubic (fcc) metals and play a crucial role in determining the mechanical and electrical properties and microstructural stability. We studied the structure and stability of Σ3 grain boundaries (GBs) in fcc metals by using topological analysis and atomistic simulations. Atomistic simulations were performed for Cu and Al with empirical interatomic potentials to reveal the influence of stacking fault energy on the morphology of the twinned grains. Three sets of tilt Σ3 GBs were studied with respect to the tilt axis parallel to ?111?, ?112?, and ?110?, respectively. We showed that Σ3{111} and Σ3{112} GBs are thermodynamically stable and the others will dissociate into terraced interfaces regardless of the stacking fault energy. The morphology of the nano-twinned grains in Cu is predicted from the above analysis and found to match with experiments.     

Rule for structures of open metal surfaces

We present a clear and simple rule for determining the relaxation sequences on open (stepped, vicinal, or high-Miller-index) metal surfaces. At the bulk-truncated configuration of a surface, a surface slab is defined where the coordination of atoms is reduced from the bulk. The rule predicts that the interlayer spacings within this slab contract, while the interlayer spacing between this slab and the substrate expands. By first-principles calculations, we show that this rule is obeyed on all open Cu surfaces with interlayer spacings down to about 0.5 A. We also illustrate a direct relation of the relaxation sequences to the charge redistribution on these surfaces, which is demonstrated to be driving the multilayer relaxations. The applicability of the rule can be extended to other fcc and bcc metals, including unreconstructed and missing-row surfaces.     

Unusual phonon softening in delta-phase plutonium

The phonon density of states and adiabatic sound velocities were measured on fcc-stabilized 242Pu0.95Al0.05. The phonon frequencies and sound velocities decrease considerably (soften) with increasing temperature despite negligible thermal expansion. The frequency softening of the transverse branch along the [111] direction is anomalously large ( approximately 30%) and is very sensitive to alloy composition. The large magnitude of the phonon softening is not observed in any other fcc metals and may arise from an unusual temperature dependence of the electronic structure in this narrow 5f-band metal.     

Theoretical studies of ultrathin film-induced faceting on W(111) surfaces

We have used local volume (or EAM) potentials to study the pyramidal faceting (or reconstruction) of a W(111) surface induced by face center cubic (fcc) metals Pd, Pt, Au, and a body center cubic (bcc) metal Mo. We found that the surface-energy differences of (211) and (111) surfaces of bcc W increases as one or few monolayers of Pd, Pt, Au, and Mo films are deposited. We found that the lateral relaxation which is allowed on the (211) surface further increases the surface energy anisotropy as the thickness of the fcc metal film increases. Our calculated results are consistent with the argument that the surface energy anisotropy is the driving force for the faceting, but do not rule out three-dimensional (3D) island growth as another possible mechanism for the (211) faceting. We also found that there is a possible bilayer growth mode in W(211) surfaces with Pt and Pd films.     

Parameters of self diffusion from non-empirical pair potential

A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.     

Spin polarization in low-energy electron diffraction: Surface analysis of Pt(111)

Transverse and longitudinal spin polarization components arising in the diffraction of unpolarized low-energy electrons from Pt(111) have been studied as functions of energy and diffraction geometry. Experimental data measured by means of a Mott detector are in good agreement with theoretical results obtained by relativistic LEED calculations. A detailed investigation of the selective sensitivity of the calculated polarization profiles to the surface relaxation δ₁₂ and to various non-structural model features firstly supports an ion-core potential involving an energy-dependent exchange approximation (by discriminating against two band structure potentials), and secondly establishes the geometry of Pt(111) as unreconstructed with a possible slight outward relaxation of the topmost atomic layer (δ₁₂ = 0.5% ± 1.0% of the bulk interlayer distance). A surface Debye temperature is found close to the bulk value 230 K.     

γ-TiAl金属间化合物面缺陷能的分子动力学研究

运用分子动力学方法，对γ-TiAl金属间化合物的面缺陷能(层错能和孪晶能)进行了研究. 计算得到γ-TiAl不同滑移系(或孪生系)的整体堆垛层错能曲线，结果表明，γ-TiAl较一般fcc晶体结构的金属可动滑移系(孪生系)的数量减少，在外界条件下呈脆性. 研究孪生系(1/6)〈112〉{111}的弛豫的整体堆垛层错(GSF)能和整体孪晶(GTF)能曲线，对不稳定层错能γ_usf、稳定层错能γ_sf和不稳定孪晶能γ_usf值进行分析，可以预知， γ-TiAl的主要变形机理为孪生系(1/6)〈112〉{111}的孪生和普通滑移系(1/6)〈110〉{111}的滑移，以及超滑移系(1/2)〈011〉{111}的滑移. 关键词： γ-TiAl')" href="#">γ-TiAl 堆垛层错能 孪晶能 分子动力学     

Signatures of strong interlayer coupling in γ-InSe revealed by local differential conductivity

Interlayer coupling in layered semiconductors can significantly affect their optoelectronic properties. However, understanding the mechanisms behind the interlayer coupling at the atomic level is not straightforward. Here, we study modulations of the electronic structure induced by the interlayer coupling in the γ-phase of indium selenide (γ-InSe) using scanning probe techniques. We observe a strong dependence of the energy gap on the sample thickness and a small effective mass along the stacking direction, which are attributed to strong interlayer coupling. In addition, the moiré patterns observed in γ-InSe display a small band-gap variation and nearly constant local differential conductivity along the patterns. This suggests that modulation of the electronic structure induced by the moiré potential is smeared out, indicating the presence of a significant interlayer coupling. Our theoretical calculations confirm that the interlayer coupling in γ-InSe is not only of the van der Waals origin, but also exhibits some degree of hybridization between the layers. Strong interlayer coupling might play an important role in the performance of γ-InSe-based devices.     

A potential for Th from inversion of cohesive energy: Elastic constants

An interatomic pair potential for Th was derived by using the Chen–Mobius lattice inversion of cohesive energy for fcc Th as a starting point to develop a free-parameter potential suitable to be used in molecular dynamic calculations for predicting microstructure evolution and thermal properties in multicomponent nuclear fuel. The cohesive energy versus lattice parameter of Th was computed from first principles electronic structure calculations. The elastic constants for fcc Th were calculated by applying different types of strain to the starting crystal. Based on this information, the shear modulus, the Youngs modulus and the Poissons ratio were obtained. The computed elastic constants of fcc Th are found to be in a good agreement with experiments and previous theoretical results.     

Evaluation of the electrostatic potential at the surface of an ionic solid

A method to evaluate the electrostatic potential at and near the surface of a semi-infinite ionic solid is presented. It utilizes the Ewald equation for an infinite crystal and Parry's extension of the Ewald equation for an infinite slab. The method was applied to calculate the potentials at the (100), (110), (021&#x0304;), and the (111) surfaces of NaCl. Results for the nonpolar (100) and (110) surfaces agree with results by other methods. Results for the polar (111) surface differ from results of slab calculations. The difference is thought to be due to the presence of a second surface in the slab calculations. Its application to a relaxed surface is also demonstrated.     

A model pseudopotential and energy wave number characteristics of simple metals

A model pseudopotential for electron-ion interaction in simple metals is proposed. The screened form factors of the potential are presented for 25 simple metals. Using this model potential, the energy wave number characteristics for these metals are determined. For sodium, potassium and lead, the results are compared with the numbers obtained from the analysis of experimental phonon frequencies and other theoretical calculations.     

Theoretical study of structural energy, phonon spectra, and elastic constants of Rh and Ir

The transition metal pair potential (TMPP) is used to study band structure energy of Rh and Ir. Both metals are found to be most stable in fcc structure down to atomic volume 0.5V ₀. The pressure at 0.5V ₀ is found to be 5.235 Mbar and 9.216 Mbar in Rh and Ir, respectively. The TMPP is also used to study other properties of these metals like cohesive energy, phonon frequencies at observed volume. The bulk moduli and elastic constants of these metals at observed volume are calculated by including the volume contribution.     

Lattice dynamics of FCC transition metals: A pseudopotential approach

Simple pseudopotential model for the binding energy of transition metals is proposed. The contribution of thes-like electrons is calculated in the second-order perturbation theory for the local model pseudopotential while that of thed-like electrons is taken into account by introduction of repulsive short-range interatomic potential. Model parameters were determined for ten fcc transitions metals (Cu, Ni, Fe, Co, Ag, Pd, Rh, Au, Pt, and Ir). This model was used for the calculation of the phonon dispersion and the density of states, as well as for the elastic constants and their pressure derivatives. Good agreement with experimental data was achieved for the overall shape of phonon spectra and even for the position of the Kohn anomalies in Pd and Pt. Existence of such anomalies is also stated for predicted phonon spectra of rhodium and iridium.     

基于滑动势能面的二维材料原子尺度摩擦行为的量化计算

近年来,二维材料优异的摩擦特性成为人们关注的焦点,然而目前缺乏理论上对其摩擦力进行快速、有效、精确的计算预测方法.本文提出采用密度泛函理论计算真实体系的滑动势能面,利用得到的"数值型势能面"替代传统的解析势函数,并结合Prandtl-Tomlinson模型,量化求解具有复杂形状势能面的真实二维材料体系的摩擦行为.基于该方法,揭示了原子力显微镜实验中观察到的石墨烯Moire纹超晶格结构的双周期"黏-滑"摩擦现象;理论预测了二维材料异质结构的层间超低摩擦现象,相对于同质材料,其静摩擦力和滑动摩擦力均成数量级降低,发现势能面起伏和驱动弹簧刚度均会影响层间相对滑动路径,进而对层间的摩擦行为产生影响.该方法同样可拓展到其他van der Waals作用主导的界面摩擦体系.