Tensile deformation behaviours of polycrystalline Cu80Ni20 alloy: insights from molecular dynamics simulations

The frequencies of the phonon branches that correspond to the vibrations of the close-packed atomic planes in bcc, fcc, and hcp crystals with short-range interatomic interaction are shown to be described by a universal relationship, which only contains two parameters for each branch, for any polarization λ. These phonon branches correspond to the (ξ, ξ, 0) direction in bcc crystals, the (ξ, ξ, ξ) direction in fcc crystals, and the (0, 0, ξ) direction in hcp crystals. This universal relationship can only be violated by long-range interactions, namely, the interactions outside the sixth coordination shell in a bcc crystal, the fifth coordination shell in an fcc crystal, and the eleventh or tenth coordination shell in an hcp crystal. The effect of these long-range interactions for each phonon branch can be quantitatively characterized by certain parameters Δnλ, which are simply expressed in terms of the frequencies of three phonons of the branch. The values of these parameters are presented for all bcc, fcc, and hcp metals whose phonon spectra are measured. In most cases, the proposed relationships for the frequencies are found to be fulfilled accurate to several percent. In the cases where the Δnλ parameters are not small, they can give substantial information on the type and scale of long-range interaction effects in various metals.

Co x Pt 100-x (at. %) alloy epitaxial films with the close-packed plane parallel to the substrate surface are prepared on MgO(111) substrates heated at 300 °C by varying the Co content of x from 0 to 100. The stacking sequence of close-packed plane (the volume ratios of fcc and hcp crystals, V fcc and V hcp ) and the order degree are quantitatively determined. The films with Pt-rich and nearly equiatomic compositions primarily consist of fcc crystals (V fcc >0.9). With increasing the x value beyond 56, the V hcp value drastically increases. The films with Co-rich compositions consist of mixtures of hcp (V hcp ≈0.8) and fcc (V fcc ≈ 0.2) crystals. The films with 31 ≤x≤ 86 involve metastable ordered phases. The order degree of S L11 ,Bh is kept constant around 0.25 in a compositional range of 31 × 75. From the viewpoints of volume ratios of fcc and hcp crystals and order degree, the crystal structure is determined to vary A1 A1 + SFs (SFs: stacking faults) L1 1 + SFs ⇒L1 1 + Bh (+D0 19 ) ⇒A3 + SFs with increasing the x value. The films including ordered phases show strong perpendicular magnetic anisotropies. It is shown that the uniaxial magnetocrystalline anisotropy energy of Co x Pt 100-x film can be kept >10 7 erg/cm 3 while controlling the saturation magnetization from 600 to 1150 emu/cm 3 .

By using a large enough number of particles and implementing a parallel algorithm on the CUDA platform, we have performed brute-force molecular dynamics simulations to study the template-induced heterogeneous crystallization in charged colloids. Six kinds of templates, whose patterns include the planes of fcc(100), fcc(110), fcc(111), bcc(100), bcc(110) and bcc(111), have been implanted into the middle of the simulation box. Except the fcc(111) template, whose structure benefits not only fcc but also hcp crystals resulting in a similar behavior to homogeneous crystallization, bcc-type templates favor the formation of bcc crystals and bcc-like precursors while fcc-type templates favor the formation of fcc crystals and fcc-like precursors. Therefore, for fcc(100) and fcc(110) templates, heterogeneous crystallization will definitely result in a fcc crystallite. However, the results of heterogeneous crystallization that are induced by bcc-type templates are subtly different at different state points. At the state points where the interaction strength of charged colloids is weak and the fcc phase is thermodynamically stable, the bcc crystals formed with the promotion of bcc-type templates are not stable so as to tend to transform into fcc or hcp crystals. When the interaction strength of charged colloids is high, the predominant bcc crystals formed with the promotion of bcc-type templates can always persist within the time scale of simulation although not bcc but fcc crystals are thermodynamically stable.

The virial stress is the most commonly used definition of stress in discrete particle systems. This quantity includes two parts. The first part depends on the mass and velocity (or, in some versions, the fluctuation part of the velocity) of atomic particles, reflecting an assertion that mass transfer causes mechanical stress to be applied on stationary spatial surfaces external to an atomic‐particle system. The second part depends on interatomic forces and atomic positions, providing a continuum measure for the internal mechanical interactions between particles. Historic derivations of the virial stress include generalization from the virial theorem of Clausius (1870) for gas pressure and solution of the spatial equation of balance of momentum. The virial stress is stress‐like a measure for momentum change in space. This paper shows that, contrary to the generally accepted view, the virial stress is not a measure for mechanical force between material points and cannot be regarded as a measure for mechanical stress in any sense. The lack of physical significance is both at the individual atom level in a time‐resolved sense and at the system level in a statistical sense. It is demonstrated that the interatomic force term alone is a valid stress measure and can be identified with the Cauchy stress. The proof in this paper consists of two parts. First, for the simple conditions of rigid translation, uniform tension and tension with thermal oscillations, the virial stress yields clearly erroneous interpretations of stress. Second, the conceptual flaw in the generalization from the virial theorem for gas pressure to stress and the confusion over spatial and material equations of balance of momentum in theoretical derivations of the virial stress that led to its erroneous acceptance as the Cauchy stress are pointed out. Interpretation of the virial stress as a measure for mechanical force violates balance of momentum and is inconsistent with the basic definition of stress. The versions of the virial‐stress formula that involve total particle velocity and the thermal fluctuation part of the velocity are demonstrated to be measures of spatial momentum flow relative to, respectively, a fixed reference frame and a moving frame with a velocity equal to the part of particle velocity not included in the virial formula. To further illustrate the irrelevance of mass transfer to the evaluation of stress, an equivalent continuum (EC) for dynamically deforming atomistic particle systems is defined. The equivalence of the continuum to discrete atomic systems includes (i) preservation of linear and angular momenta, (ii) conservation of internal, external and inertial work rates, and (iii) conservation of mass. This equivalence allows fields of work‐ and momentum‐preserving Cauchy stress, surface traction, body force and deformation to be determined. The resulting stress field depends only on interatomic forces, providing an independent proof that as a measure for internal material interaction stress is independent of kinetic energy or mass transfer.

Ni epitaxial films are prepared by ultrahigh vacuum rf magnetron sputtering on Ru underlayers of (1120), (1100), and (0001) grown hetero-epitaxially on MgO single-crystal substrates of (100), (110), and (111) orientations, respectively. The film growth behavior and the crystallographic properties are studied by in-situ reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-Ni(1120) and hcp-Ni(1100) crystals respectively nucleate on Ru(1120) and Ru(1100) underlayers, where the hcp crystals are stabilized through hetero-epitaxial growth. With increasing the film thickness, the hcp structure in the Ni films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close-packed plane. The resulting films consist of hcp and fcc crystals. On the other hand, only fcc crystal formation is observed for the Ni film grown on Ru(0001) underlayer.

Ni epitaxial films are prepared by ultra-high vacuum rf magnetron sputtering on Cr underlayers of (100) and (211) planes grown hetero-epitaxially on MgO substrates of (100) and (110) orientations, respectively. The film growth behavior and the crystallographic properties are studied by in-situ reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-Ni(112̄0) and hcp–Ni(11̄00) crystals respectively nucleate on Cr(100) and Cr(211) underlayers, where the hcp crystals are stabilized through hetero-epitaxial growth. With increasing the film thickness, the hcp structure in the Ni films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) closed packed plane. The resulting films consist of hcp and fcc crystals.

We introduce a new molecular dynamics simulation path to easily calculate solid–vapor surface free energies. The method is illustrated with explicit calculations of the surface free energies of a face-centered-cubic (fcc) crystal (the [110], [111], and [100] surfaces) and a hexagonal-close-packed (hcp) crystal (the [111] surface) of Lennard-Jones atoms. We verify that, because of the reduced symmetry at interfaces, simulation of the surface structure and free energy requires a large cutoff distance for the range of the pair potential. To estimate when a growing crystal resolves the fcc/hcp structural ambiguity, we observe the binding free energy and dynamics of clusters of adatoms on [111] surfaces of fcc and hcp crystals. A structural distinction only appears when clusters become large enough that their slow translational motion allows a structural relaxation of the crystal’s surface. From the observed distribution over cluster structures we deduce thermodynamic parameters that can be used to model the equilibrium between fcc-like clusters and hcp-like clusters on [111] surfaces and the rate of transformation between these.

On the Shear Bands and Shear Localizations in Elastohydrodynamic Lubrication Films

A unified model for the cohesive enthalpy, critical temperature, surface tension and volume thermal expansion coefficient of liquid metals of bcc, fcc and hcp crystals

Plasticity in cyclic indentation of a Cu-Zr-based bulk metallic glass after tensile loading: An experimental and molecular dynamics simulation study

Nanoscale dynamic transformations during tensile and compressive deformation of Zr65Al7:5Ni10Cu17:5 and Zr65Al7:5Ni10Pd17:5 bulk metallic glasses have been investigated. Although no apparent differences are observed in the stress-strain curves in the tensile deformation between the two alloys, fine striations and depression zones with viscous flow appear at the fracture surface near the edge in the Zr65Al7:5Ni10Pd17:5 alloy. Unlike the Zr65Al7:5Ni10Cu17:5 alloy and other bulk metallic glasses, the Zr65Al7:5Ni10Pd17:5 bulk metallic glass exhibits a large plastic strain of approximately 7% during compressive deformation. By detailed examination of the microstructure, we provide direct evidence for nanoscale multistep shear band formation in the Zr65Al7:5Ni10Pd17:5 metallic glass. A novel nanoscale structure where fcc Zr2Ni nanocrystalline particles are arranged in ‘‘bandlike’’ areas in the glassy matrix is observed near the compressive fracture tip. The suppression of the propagation of the shear bands due to dynamic nanocrystallization causes this structure. Furthermore, the results are recognized as a novel phenomenon, a nanoscale dynamic structural change by shear band propagation, and provide a new method for improving the mechanical properties of bulk metallic glasses. [doi:10.2320/matertrans.MF200615]

Ductility of polylactide composites reinforced with poly(butylene succinate) nanofibers

We report a numerical calculation of the elastic constants of the fcc and hcp crystal phases of monodisperse hard-sphere colloids. Surprisingly, some of these elastic constants are very different (up to 20%), even though the free-energy, pressure, and bulk compressibility of the two crystal structures are very nearly equal. As a consequence, a moderate deformation of a hard-sphere crystal may make the hcp phase more stable than the fcc phase. This finding has implications for the design of patterned templates to grow colloidal hcp crystals. We also find that, below close-packing, there is a small, but significant, difference between the distances between hexagonal layers (c/a ratios) of fcc and hcp crystals.

Non-equilibrium MD modeling and simulation to extract mechanical properties of copper nanoparticles under ultra-high strain rate loading

The tensile deformation behavior of Ti50Zr20Nb12Cu5Be13 bulk metallic glass composite at ambient temperature was investigated by uniaxial tensile tests. All stress-strain curves of Ti50Zr20Nb12Cu5Be13 demonstrated work hardening and work softening during deformation. Many shear bands were generated during deformation. In parallel, the dendrite of Ti50Zr20Nb12Cu5Be13 underwent severe plastic deformation. Shear bands turned into microcracks during tensile deformation. By observing the fracture surface, the fractograph showed only a ductile dimple fracture pattern. Therefore, the excellent plasticity of the Ti50Zr20Nb12Cu5Be13 bulk metallic glass composite was due to the formation of plastic dimple fracture and many shear bands during tensile deformation.