scholarly journals Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 5988
Author(s):  
Tao Zeng ◽  
Fei Li ◽  
Yuan Huang
Keyword(s):  
High Temperature ◽  
Interatomic Potential ◽  
Diffusion Mechanism ◽  
Critical Role ◽  
Experimental Studies ◽  
Md Simulations ◽  
Interatomic Potentials ◽  
Direct Alloying ◽  
Materials Used ◽  
Body Potential

W-Cu laminated composites are critical materials used to construct nuclear fusion reactors, and it is very important to obtain direct alloying between W and Cu at the W/Cu interfaces of the composites. Our previous experimental studies showed that it is possible to overcome the immiscibility between W and Cu and obtain direct alloying when the alloying temperature is close to the melting point of Cu. Because the W-Cu interatomic potentials published thus far cannot accurately reproduce the alloying behaviors of immiscible W and Cu, an interatomic potential suitable for the W-Cu system has been constructed in the present study. Based on this potential, direct alloying between W and Cu at high temperature has been verified, and the corresponding diffusion mechanism has been studied, through molecular dynamics (MD) simulations. The results indicate that the formation of an amorphous Cu layer at the W/Cu interface plays a critical role in alloying because it allows Cu atoms to diffuse into W. The simulation results for direct alloying between W and Cu can be verified by experimental results and transmission electron microscopy observations. This indicates that the constructed W-Cu potential can correctly model the high-temperature performance of the W-Cu system and the diffusion mechanism of direct alloying between W and Cu.

Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

2021 ◽  
pp. 2050019
Author(s):  
Igor A. Shelepev ◽  
Ayrat M. Bayazitov ◽  
Elena A. Korznikova
Keyword(s):  
Interatomic Potential ◽  
High Energy ◽  
Propagation Path ◽  
Interatomic Potentials ◽  
Energy Localization ◽  
Many Body ◽  
Embedded Atom ◽  
Fcc Lattice ◽  
The Many ◽  
Body Potential

Among a wide variety of point defects, crowdions can be distinguished by their high energy of formation and relatively low migration barriers, which makes them an important agent of mass transfer in lattices subjected to severe plastic deformation, irradiation, etc. It was previously shown that complexes and clusters of crowdions are even more mobile than single interstitials, which opened new mechanisms for the transfer of energy and mass in materials under intense external impacts. One of the most popular and convenient methods for analyzing crowdions is molecular dynamics, where the results can strongly depend on the interatomic potential used in the study. In this work, we compare the characteristics of a crowdion in an fcc lattice obtained using two different interatomic potentials — the pairwise Morse potential and the many-body potential for Al developed by the embedded atom method. It was found that the use of the many-body potential significantly affects the dynamics of crowdion propagation, including the features of atomic collisions, the evolution of energy localization and the propagation path.

Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
Author(s):  
Seyed Mahboobi ◽  
Ali Meghdari ◽  
Nader Jalili ◽  
Farshid Amiri
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Many Body ◽  
Particle Deformation ◽  
Stepped Surfaces ◽  
Pure Transition ◽  
Materials Used ◽  
Dynamics Simulations ◽  
Body Potential

AbstractMolecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on the particle behavior as well as changes in the pushing forces. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines which guarantee better success in the manipulation process.

scholarly journals Machine Learning Based Prediction of Nanoscale Ice Adhesion on Rough Surfaces

Coatings ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 33
Author(s):  
Simen Ringdahl ◽  
Senbo Xiao ◽  
Jianying He ◽  
Zhiliang Zhang
Keyword(s):  
Machine Learning ◽  
Adhesion Strength ◽  
Liquid Layer ◽  
Interatomic Potential ◽  
Rough Surfaces ◽  
Md Simulations ◽  
Support Vector ◽  
Interatomic Potentials ◽  
Quasi Liquid Layer ◽  
Ice Adhesion

It is widely recognized that surface roughness plays an important role in ice adhesion strength, although the correlation between the two is far from understood. In this paper, two approaches, molecular dynamics (MD) simulations and machine learning (ML), were utilized to study the nanoscale intrinsic ice adhesion strength on rough surfaces. A systematic algorithm for making random rough surfaces was developed and the surfaces were tested for their ice adhesion strength, with varying interatomic potentials. Using MD simulations, the intrinsic ice adhesion strength was found to be significantly lower on rougher surfaces, which was attributed to the lubricating effect of a thin quasi-liquid layer. An increase in the substrate–ice interatomic potential increased the thickness of the quasi-liquid layer on rough surfaces. Two different ML algorithms, regression and classification, were trained using the results from the MD simulations, with support vector machines (SVM) emerging as the best for classifying. The ML approach showed an encouraging prediction accuracy, and for the first time shed light on using ML for anti-icing surface design. The findings provide a better understanding of the role of nanoscale roughness in intrinsic ice adhesion and suggest that ML can be a powerful tool in finding materials with a low ice adhesion strength.

Mobility of Self-Interstitials in FCC and BCC Metals

1998 ◽  
Vol 527 ◽  
Author(s):  
Yu.N. Osetsky ◽  
A. Serra ◽  
V. Priego ◽  
F. Gao ◽  
D.J. Bacon
Keyword(s):  
High Temperature ◽  
Low Temperature ◽  
Diffusion Mechanism ◽  
Three Dimensional ◽  
Stable Configuration ◽  
Interatomic Potentials ◽  
Bcc Metals ◽  
Migration Mechanism ◽  
Different Types ◽  
Diffusion Mechanisms

ABSTRACTDiffusion of self-interstitial atoms (SIAs) has been studied in bcc-Fe and fcc-Cu using molecular dynamics and interatomic potentials of different types. The Fe potentials describe SIA configurations of different stability. The temperature dependence of the SIA diffusion mechanisms is qualitatively similar for both potentials. At high temperature the diffusion is three-dimensional via the <110> dumbbell mechanism. The contribution of one-dimensional mechanism via the <111> crowdion increases when temperature decreases. At low temperature (<300K) the diffusion mechanism depends on the stable configuration of the SIA.In fcc-Cu all the potentials reproduce the same stable configuration, namely the <100> dumbbell. The migration mechanism is mainly a three-dimensional random walk via this dumbbell with small contributions from the <110> crowdion at high temperature and a two-dimensional caging mechanism at low temperature.

Accurate Interatomic Potentials for Ni, Al and Ni3Al

1986 ◽  
Vol 82 ◽  
Author(s):  
Arthur F. Voter ◽  
Shao Ping Chen
Keyword(s):  
Interatomic Potential ◽  
Alloy System ◽  
Atomistic Simulations ◽  
Al Alloy ◽  
Interatomic Potentials ◽  
Many Body ◽  
Fitting Procedure ◽  
Crack Tips ◽  
Computational Dependence ◽  
Body Potential

ABSTRACTTo obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.

A UNIQUE FINDING OF ZIRCON INTO BADDELEYITE TRANSFORMATION (THE ICHETJU ORE OCCURRENCE, THE MIDDLE TIMAN)

2018 ◽  
pp. 27-35
Author(s):  
S. G. Skublov ◽  
A. O. Krasotkina ◽  
A. B. Makeyev ◽  
O. L. Galankina ◽  
A. E. Melnik
Keyword(s):  
High Temperature ◽  
Experimental Studies ◽  
Middle Timan ◽  
Natural Analogues ◽  
Opposite Situation ◽  
Formation Conditions

Findings of the growth relationships between baddeleyite and zircon are rare, due to significant differences in the formation conditions of the minerals. A reaction replacement (partial to complete) of baddeleyite by zircon is possible during metamorphism accompanied by the interaction with high-Si fluids. The opposite situation, when zircon is replaced by baddeleyite, is extremely rare in the nature. Transformation of zircon from polymineral (compound) ore occurrence Ichetju (the Middle Timan) with the formation of microaggregates of baddeleyite, ratile and florencite has been found out. The size of the largest segregations of baddeleyite does not exceed 10 microns in diameter. Microaggregates are unevenly related to the rim of zircon with a thickness of 10 to 50 rfn, voids and cracks across the grain. Altered zircon rim (a mixture of newly formed minerals) is characterized by sharply increased composition of REE (especially LREE), Y, Nb, Ca, Ti. The composition of Th and U also increases. An overview of the experimental studies on the reaction between zircon and baddeleyite and single natural analogues allows to make a conclusion that the most likely mechanism of the transformation of zircon from ore occurrence Ichetju to baddeleyite (intergrowth with ratile and florencite) is due to the effect of interaction of primary zircon with high-temperature (higher than 500—600°C) alkaline fluids transporting HFSE (REE, Y, Nb, Ti). This is indirectly confirmed by the findings of zircon with anomalous high composition of Y and REE up to 100000 and 70000 ppm respectively.

The capacity of short term memory from an evolutionary perspective

2019 ◽  
Author(s):  
Majid Manoochehri
Keyword(s):  
Short Term Memory ◽  
Memory Span ◽  
Critical Role ◽  
Experimental Studies ◽  
Cognitive System ◽  
Evolutionary Approach ◽  
Evolutionary Perspective ◽  
Short Term ◽  
Term Memory

Memory span in humans has been intensely studied for more than a century. In spite of the critical role of memory span in our cognitive system, which intensifies the importance of fundamental determinants of its evolution, few studies have investigated it by taking an evolutionary approach. Overall, we know hardly anything about the evolution of memory components. In the present study, I briefly review the experimental studies of memory span in humans and non-human animals and shortly discuss some of the relevant evolutionary hypotheses.

scholarly journals The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Franz Demmel ◽  
Louis Hennet ◽  
Noel Jakse
Keyword(s):  
High Temperature ◽  
Velocity Field ◽  
Liquid State ◽  
Liquid Metals ◽  
Energy Landscape ◽  
Experimental Studies ◽  
Transport Parameter ◽  
Arrhenius Behavior ◽  
Liquid Aluminium ◽  
Potential Energy Landscape

AbstractThe characteristic property of a liquid, discriminating it from a solid, is its fluidity, which can be expressed by a velocity field. The reaction of the velocity field on forces is enshrined in the transport parameter viscosity. In contrast, a solid reacts to forces elastically through a displacement field, the particles are trapped in their potential minimum. The flow in a liquid needs enough thermal energy to overcome the changing potential barriers, which is supported through a continuous rearrangement of surrounding particles. Cooling a liquid will decrease the fluidity of a particle and the mobility of the neighbouring particles, resulting in an increase of the viscosity until the system comes to an arrest. This process with a concomitant slowing down of collective particle rearrangements might already start deep inside the liquid state. The idea of the potential energy landscape provides an attractive picture for these dramatic changes. However, despite the appealing idea there is a scarcity of quantitative assessments, in particular, when it comes to experimental studies. Here we present results on a monatomic liquid metal through a combination of ab initio molecular dynamics, neutron spectroscopy and inelastic x-ray scattering. We investigated the collective dynamics of liquid aluminium to reveal the changes in dynamics when the high temperature liquid is cooled towards solidification. The results demonstrate the main signatures of the energy landscape picture, a reduction in the internal atomic structural energy, a transition to a stretched relaxation process and a deviation from the high-temperature Arrhenius behavior of the relaxation time. All changes occur in the same temperature range at about $$1.4 \cdot T_{melting}$$ 1.4 · T melting , which can be regarded as the temperature when the liquid aluminium enters the landscape influenced phase and enters a more viscous liquid state towards solidification. The similarity in dynamics with other monatomic liquid metals suggests a universal dynamic crossover above the melting point.

An embedded-atom method interatomic potential for Pd–H alloys

2008 ◽  
Vol 23 (3) ◽  
pp. 704-718 ◽  
Author(s):  
X.W. Zhou ◽  
J.A. Zimmerman ◽  
B.M. Wong ◽  
J.J. Hoyt
Keyword(s):  
Computational Models ◽  
Mechanical Response ◽  
Hydrogen Diffusion ◽  
Interatomic Potential ◽  
Diffusion Mechanism ◽  
Miscibility Gap ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Formidable Challenge ◽  
Embedded Atom Method Potential

Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

Role of Platelet-Activating Factor in Cardiovascular Pathophysiology

2000 ◽  
Vol 80 (4) ◽  
pp. 1669-1699 ◽  
Author(s):  
Giuseppe Montrucchio ◽  
Giuseppe Alloatti ◽  
Giovanni Camussi
Keyword(s):  
Cardiovascular System ◽  
Cell Biology ◽  
Ischemia Reperfusion Injury ◽  
Ischemia Reperfusion ◽  
Critical Role ◽  
Experimental Studies ◽  
Platelet Activating Factor ◽  
Biologically Active ◽  
Endothelial Cell Migration

Platelet-activating factor (PAF) is a phospholipid mediator that belongs to a family of biologically active, structurally related alkyl phosphoglycerides. PAF acts via a specific receptor that is coupled with a G protein, which activates a phosphatidylinositol-specific phospholipase C. In this review we focus on the aspects that are more relevant for the cell biology of the cardiovascular system. The in vitro studies provided evidence for a role of PAF both as intercellular and intracellular messenger involved in cell-to-cell communication. In the cardiovascular system, PAF may have a role in embryogenesis because it stimulates endothelial cell migration and angiogenesis and may affect cardiac function because it exhibits mechanical and electrophysiological actions on cardiomyocytes. Moreover, PAF may contribute to modulation of blood pressure mainly by affecting the renal vascular circulation. In pathological conditions, PAF has been involved in the hypotension and cardiac dysfunctions occurring in various cardiovascular stress situations such as cardiac anaphylaxis and hemorrhagic, traumatic, and septic shock syndromes. In addition, experimental studies indicate that PAF has a critical role in the development of myocardial ischemia-reperfusion injury. Indeed, PAF cooperates in the recruitment of leukocytes in inflamed tissue by promoting adhesion to the endothelium and extravascular transmigration of leukocytes. The finding that human heart can produce PAF, expresses PAF receptor, and is sensitive to the negative inotropic action of PAF suggests that this mediator may have a role also in human cardiovascular pathophysiology.

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