Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The indentation load-displacement behavior of six materials tested with a Berkovich indenter has been carefully documented to establish an improved method for determining hardness and elastic modulus from indentation load-displacement data. The materials included fused silica, soda–lime glass, and single crystals of aluminum, tungsten, quartz, and sapphire. It is shown that the load–displacement curves during unloading in these materials are not linear, even in the initial stages, thereby suggesting that the flat punch approximation used so often in the analysis of unloading data is not entirely adequate. An analysis technique is presented that accounts for the curvature in the unloading data and provides a physically justifiable procedure for determining the depth which should be used in conjunction with the indenter shape function to establish the contact area at peak load. The hardnesses and elastic moduli of the six materials are computed using the analysis procedure and compared with values determined by independent means to assess the accuracy of the method. The results show that with good technique, moduli can be measured to within 5%.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/A53D45298E14F73B86495BBC056E16DC/S0884291400017039a.pdf/div-class-title-an-improved-technique-for-determining-hardness-and-elastic-modulus-using-load-and-displacement-sensing-indentation-experiments-div.pdf

An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments

The method we introduced in 1992 for measuring hardness and elastic modulus by instrumented indentation techniques has widely been adopted and used in the characterization of small-scale mechanical behavior. Since its original development, the method has undergone numerous refinements and changes brought about by improvements to testing equipment and techniques as well as from advances in our understanding of the mechanics of elastic–plastic contact. Here, we review our current understanding of the mechanics governing elastic–plastic indentation as they pertain to load and depth-sensing indentation testing of monolithic materials and provide an update of how we now implement the method to make the most accurate mechanical property measurements. The limitations of the method are also discussed.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S0884291400085800

Measurement of hardness and elastic modulus by instrumented indentation: Advances in understanding and refinements to methodology

There is great interest in developing rechargeable lithium batteries with higher energy capacity and longer cycle life for applications in portable electronic devices, electric vehicles and implantable medical devices. Silicon is an attractive anode material for lithium batteries because it has a low discharge potential and the highest known theoretical charge capacity (4,200 mAh g(-1); ref. 2). Although this is more than ten times higher than existing graphite anodes and much larger than various nitride and oxide materials, silicon anodes have limited applications because silicon's volume changes by 400% upon insertion and extraction of lithium which results in pulverization and capacity fading. Here, we show that silicon nanowire battery electrodes circumvent these issues as they can accommodate large strain without pulverization, provide good electronic contact and conduction, and display short lithium insertion distances. We achieved the theoretical charge capacity for silicon anodes and maintained a discharge capacity close to 75% of this maximum, with little fading during cycling.

/pdf/high-performance-lithium-battery-anodes-using-silicon-58e1j6kr4f.pdf

High-performance lithium battery anodes using silicon nanowires

Microstructures and properties of high-entropy alloys

We show that the indentation size effect for crystalline materials can be accurately modeled using the concept of geometrically necessary dislocations. The model leads to the following characteristic form for the depth dependence of the hardness: H H 0 1+ h ∗ h where H is the hardness for a given depth of indentation, h, H0 is the hardness in the limit of infinite depth and h ∗ is a characteristic length that depends on the shape of the indenter, the shear modulus and H0. Indentation experiments on annealed (111) copper single crystals and cold worked polycrystalline copper show that this relation is well-obeyed. We also show that this relation describes the indentation size effect observed for single crystals of silver. We use this model to derive the following law for strain gradient plasticity: ( σ σ 0 ) 2 = 1 + l χ , where σ is the effective flow stress in the presence of a gradient, σ0 is the flow stress in the absence of a gradient, χ is the effective strain gradient and l a characteristic material length scale, which is, in turn, related to the flow stress of the material in the absence of a strain gradient, l ≈ b( μ σ 0 ) 2 . For materials characterized by the power law σ 0 = σ ref e 1 n , the above law can be recast in a form with a strain-independent material length scale l. ( builtσ σ ref ) 2 = e 2 n + l χ l = b( μ σ ref ) 2 = l ( σ 0 σ ref ) 2 . This law resembles the phenomenological law developed by Fleck and Hutchinson, with their phenomenological length scale interpreted in terms of measurable material parametersbl].

Indentation size effects in crystalline materials: A law for strain gradient plasticity

Depth-sensing indentation instruments provide a means for studying the elastic and plastic properties of thin films. A method for obtaining hardness and Young’s modulus from the data obtained from these types of instruments is described. Elastic displacements are determined from the data obtained during unloading of the indentation. Young’s modulus can be calculated from these measurements. In addition, the elastic contribution to the total displacement can be removed in order to calculate hardness. Determination of the exact shape of the indenter at the tip is critical to the measurement of both hardness and elastic modulus for indentation depths less than a micron. Hardness is shown to depend on strain rate, especially when the hardness values are calculated from the data along the loading curves.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S0884291400000662

A method for interpreting the data from depth-sensing indentation instruments

The mechanical properties of thin films on substrates are described and studied. It is shown that very large stresses may be present in the thin films that comprise integrated circuits and magnetic disks and that these stresses can cause deformation and fracture to occur. It is argued that the approaches that have proven useful in the study of bulk structural materials can be used to understand the mechanical behavior of thin film materials. Understanding the mechanical properties of thin films on substrates requires an understanding of the stresses in thin film structures as well as a knowledge of the mechanisms by which thin films deform. The fundamentals of these processes are reviewed. For a crystalline film on a nondeformable substrate, a key problem involves the movement of dislocations in the film. An analysis of this problem provides insight into both the formation of misfit dislocations in epitaxial thin films and the high strengths of thin metal films on substrates. It is demonstrated that the kinetics of dislocation motion at high temperatures are expecially important to the understanding of the formation of misfit dislocations in heteroepitaxial structures. The experimental study of mechanical properties of thin films requires the development and use of nontraditional mechanical testing techniques. Some of the techniques that have been developed recently are described. The measurement of substrate curvature by laser scanning is shown to be an effective way of measuring the biaxial stresses in thin films and studying the biaxial deformation properties at elevated temperatures. Submicron indentation testing techniques, which make use of the Nanoindenter, are also reviewed. The mechanical properties that can be studied using this instrument are described, including hardness, elastic modulus, and time-dependent deformation properties. Finally, a new testing technique involving the deflection of microbeam samples of thin film materials made by integrated circuit manufacturing methods is described. It is shown that both elastic and plastic properties of thin film materials can be measured using this technique.

Mechanical properties of thin films

When a crystal deforms plastically, phenomena such as dislocation storage, multiplication, motion, pinning, and nucleation occur over the submicron-to-nanometer scale. Here we report measurements of plastic yielding for single crystals of micrometer-sized dimensions for three different types of metals. We find that within the tests, the overall sample dimensions artificially limit the length scales available for plastic processes. The results show dramatic size effects at surprisingly large sample dimensions. These results emphasize that at the micrometer scale, one must define both the external geometry and internal structure to characterize the strength of a material.

http://science.sciencemag.org/content/sci/305/5686/986.full.pdf

Sample dimensions influence strength and crystal plasticity.

The Young's modulus (E) of a material is a key parameter for mechanical engineering design. Silicon, the most common single material used in microelectromechanical systems (MEMS), is an anisotropic crystalline material whose material properties depend on orientation relative to the crystal lattice. This fact means that the correct value of E for analyzing two different designs in silicon may differ by up to 45%. However, perhaps, because of the perceived complexity of the subject, many researchers oversimplify silicon elastic behavior and use inaccurate values for design and analysis. This paper presents the best known elasticity data for silicon, both in depth and in a summary form, so that it may be readily accessible to MEMS designers.

/pdf/what-is-the-young-s-modulus-of-silicon-1dse7n0e06.pdf

William D. Nix

Papers

Indentation size effects in crystalline materials: A law for strain gradient plasticity

A method for interpreting the data from depth-sensing indentation instruments

Mechanical properties of thin films

Sample dimensions influence strength and crystal plasticity.

What is the Young's Modulus of Silicon?