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Functional and structural mapping of human cerebral cortex: solutions are in the surfaces

The human cerebral cortex is notorious for the depth and irregularity of its convolutions and for its variability from one individual to the next. These complexities of cortical geography have been a chronic impediment to studies of functional specialization in the cortex. In this report, we discuss ways to compensate for the convolutions by using a combination of strategies whose common denominator involves explicit reconstructions of the cortical surface. Surface-based visualization involves reconstructing cortical surfaces and displaying them, along with associated experimental data, in various complementary formats (including three-dimensional native configurations, two-dimensional slices, extensively smoothed surfaces, ellipsoidal representations, and cortical flat maps). Generating these representations for the cortex of the Visible Man leads to a surface-based atlas that has important advantages over conventional stereotaxic atlases as a substrate for displaying and analyzing large amounts of experimental data. We illustrate this by showing the relationship between functionally specialized regions and topographically organized areas in human visual cortex. Surface-based warping allows data to be mapped from individual hemispheres to a surface-based atlas while respecting surface topology, improving registration of identifiable landmarks, and minimizing unwanted distortions. Surface-based warping also can aid in comparisons between species, which we illustrate by warping a macaque flat map to match the shape of a human flat map. Collectively, these approaches will allow more refined analyses of commonalities as well as individual differences in the functional organization of primate cerebral cortex.

Review↗

Application of Extended Messinger Models to Complex Geometries

Since, ice accretion can significantly degrade the performance and the stability of an airborne vehicle, it is imperative to be able to model it accurately. While ice accretion studies have been performed on airplane wings and helicopter blades in abundance, there are few that attempt to model the process on more complex geometries such as fuselages. This paper proposes a methodology that extends an existing in-house Extended Messinger solver to complex geometries by introducing the capability to work with unstructured grids and carry out spatial surface streamwise marching. For the work presented here commercial solvers such as STAR-CCM+ and ANSYS Fluent are used for the flow field and droplet dispersed phase computations. The ice accretion is carried out using an in-house icing solver called GT-ICE. The predictions by GT-ICE are compared to available experimental data, or to predictions by other solvers such as LEWICE and STAR-CCM+. Three different cases with varying levels of complexity are presented. The first case considered is a commercial transport airfoil, followed by a three-dimensional MS(1)-317 swept wing. Finally, ice accretion calculations performed on a Robin fuselage have been discussed. Good agreement with experimental data, where applicable, is observed. Differences between the ice accretion predictions by different solvers have been discussed.

Gupta, Avani↗

Comparison of broadband noise mechanisms, analyses, and experiments on helicopters, propellers, and wind turbines

Experimental data on broadband noise from airfoils are compared, together with analytical methods, in order to identify the mechanisms of noise emission. Rotor noise is categorized into discrete frequency, impulsive, and broadband components, the last having a continuous spectrum originating from a random source. The results of computer simulations of different rotor blade types which produce broadband noise were compared with experimental data and among themselves in terms of predictions of the spectra obtained. Consideration was given to the overall sound pressure level, unsteady turbulence forces, rotational forces, inflow turbulence, self-generated turbulence, and turbulence in the flow. Data are presented for a helicopter rotor and light aircraft propeller. The most significant source was found to be inflow turbulence induced lift fluctuations in helicopter rotors and boundary layer trailing edge noise on large wind energy conversion systems

George, A. R.↗

Transport properties of gases and binary liquids near the critical point

A status report is presented on the anomalies observed in the behavior of transport properties near the critical point of gases and binary liquids. The shear viscosity exhibits a weak singularity near the critical point. An analysis is made of the experimental data for those transport properties, thermal conductivity and thermal diffusivity near the gas-liquid critical point and binary diffusion coefficient near the critical mixing point, that determine the critical slowing down of the thermodynamic fluctuations in the order parameter. The asymptotic behavior of the thermal conductivity appears to be closely related to the asymptotic behavior of the correlation length. The experimental data for the thermal conductivity and diffusivity are shown to be in substantial agreement with current theoretical predictions.

Sengers, J. V.↗

Aeromechanical stability of a hingeless rotor in hover and forward flight: Analysis and wind tunnel tests

A research effort of analysis and testing was conducted to investigate the ground resonance phenomenon of a soft in-plane hingeless rotor. Experimental data were obtained using a 9 ft. (2.74 m) diameter model rotor in hover and forward flight. Eight model rotor configurations were investigated. Configuration parameters included pitch flap coupling, blade sweep and droop, and precone of the blade feathering axis. An analysis based on a comprehensive analytical model of rotorcraft aerodynamics and dynamics was used. The moving block was used to experimentally determine the regressing lead lag mode damping. Good agreement was obtained between the analysis and test. Both analysis and experiment indicated ground resonance instability in hover. An outline of the analysis, a description of the experimental model and procedures, and comparison of the analytical and experimental data are presented.

Yeager, W. T., Jr.↗

Measurement of airfoil heat transfer coefficients on a turbine stage

The primary basis for heat transfer analysis of turbine airfoils is experimental data obtained in linear cascades. A detailed set of heat transfer coefficients was obtained along the midspan of a stator and a rotor in a rotating turbine stage. The data are to be compared to standard analyses of blade boundary layer heat transfer. A detailed set of heat transfer coefficients was obtained along the midspan of a stator located in the wake of a full upstream turbine stage. Two levels of inlet turbulence (1 and 10 percent) were used. The analytical capability will be examined to improve prediction of the experimental data.

Dring, R. P.↗

Improved Models for the Porous Surface with Passive Control

A computational investigation of afterbody flow using a passive control method is conducted. The passive control method consists of a porous surface placed over a plenum. The purpose of the passive control method is to exploit the adverse pressure gradient present in afterbody flow in an attempt to reduce boundary layer separation and afterbody drag. Four different porous wall models are used to model the transpiration velocity in the region of passive control. A three-dimensional, time-dependent, Reynolds-averaged, simplified Navier-Stokes solver, PAB3D, is used to simulate afterbody flow with and without passive control. Three afterbody configurations with boat-tail angles of 10, 20, and 30 deg. are used to obtain two-dimensional solutions with a freestream Mach number of 0.6 and nozzle pressure ratio of 6. The region of passive control was initially placed from 20-60% of the nozzle length. The effect of the porous placement and porous extent is also studied. Baseline (no porosity) two-dimensional solutions are qualitatively similar to experimental data but under-predict the magnitude of the pressure recovery. Results for the subsonic solutions show losses in the pressure recovery for some cases with passive control. Three-dimensional effects are also investigated and seen to be very significant. Three-dimensional baseline solutions, for both sub- and super-critical freestream Mach numbers, compare very favorably with the experimental data in comparison to the two-dimensional solution. Future work is required to examine three-dimensional afterbody flows with passive porosity.

Kraushaar, Sandra L.↗

Numerical Simulations of a Quiet SuperSonic Technology (QueSST) Aircraft Preliminary Design

Reynolds Averaged Navier-Stokes (RANS) simulations were performed on a Lockheed Martin Quiet SuperSonic Technology (QueSST) aircraft preliminary design to assess inlet performance. The FUN3D flow solver and its adjoint-based grid refinement capability were used for the simulations in hopes of determining internal "best practices" for predicting inlet performance on top-aft-mounted inlets. Several parameters were explored including tetrahedral vs. pentahedral cells in/around the boundary-layer regions, an engine axis-aligned linear pressure sensor vs. a pressure box objective as the grid adaptation metric, and the number of grid adaptation cycles performed. Additional simulations were performed on manually refined grids for comparison with the adjoint-based adapted grids. Results showed poor agreement in predicted inlet performance on the refined grids compared to experimental data. This was true regardless of whether the refinement was adjoint-based or manual, the cell type in/near the boundary-layer regions, or the grid adaptation metric used. In addition, the 40-probe total pressure recovery was shown to decrease asymptotically as the number of adaptation cycles is increased. Solutions on the unadapted grids generally had better agreement with experimental data than their refined grid counterparts.

Inlet Performance↗

USM3D Analyses in Support of the NASA Langley 0.3-Meter Transonic Cryogenic Tunnel Test of Boundary-Layer Thickener Configurations

A wind tunnel test was performed in the 0.3-Meter Cryogenic Transonic Tunnel at the NASA Langley Research Center to investigate the impact of various boundary layer thickeners on the height and shape of the boundary layer on the aft portion of a semispan fuselage. The present work discusses USM3D analyses that were performed in support of the wind tunnel test. The results consisted of comparisons between USM3D and experimental data for the baseline configuration and two boundary layer thickening configurations. The comparisons considered surface pressure distributions, boundary layer profiles, and calculated boundary layer thicknesses. Additionally, a grid refinement study was performed for each of the three configurations, which illustrated general improvement in the comparisons with increasing grid refinement. Overall, the comparisons show favorable agreement between the USM3D predictions and the experimental data.

Bozeman, Michael D., Jr.↗

Multi-dimensional modeling of pressurization and expulsion of multi-phase hydrogen propellant

A multidimensional computational model of the pressurization process in a slush hydrogen propellant storage tank was developed and its accuracy evaluated by comparison to experimental data measured for a 5 ft diameter spherical tank. The fluid mechanic, thermodynamic, and heat transfer processes within the ullage are represented by a finite-volume model. the heat and mass fluxes at the ullage boundary were computed in auxiliary analyses and specified as input to the finite-volume model. the model was shown to be in reasonable agreement with the experimental data. A parameter study was undertaken to examine the dependence of the pressurization process on initial ullage temperature distribution and pressurant mass flow rate. It is shown that for a given heat flux rate at the ullage boundary, the pressurization process is nearly independent of initial temperature distribution. The mass flow rate study revealed decreasing pressurant mass requirements with increasing pressurant mass flow rate. Further, significant differences were identified between the ullage temperature and velocity fields predicted for pressurization of slush and those predicted for pressurization of liquid hydrogen. A simplified model of the pressurization process was constructed in search of a dimensionless characterization of the pressurization process. It is shown that the relationship derived from this simplified model collapses all of the pressure history data generated during this study into a single curve.

Source record↗

Calculation of Unsteady Transonic Flow over an Airfoil

An implicit finite-difference solver for either the Euler equations or the "thin-layer" Navier-Stokes equations was used to calculate a transonic flow over the NACA 64A010 airfoil pitching about its one-quarter chord. An unsteady automatic grid-generation procedure that will improve significantly the computational efficiency of various unsteady flow problems is described. The calculated results for both inviscid and viscous flows at Much number 0.8 over the airfoil oscillating with reduced frequency referenced to one-half chord, 0.2, are compared with experimental data measured in the Ames 11 x 11-ft Transonic Wind Tunnel. Nonlinear, unsteady effects of the flow on the surface pressure variations, shock-wave excursions, and overall airloads are examined. Good agreements between the results of computations and experiments were obtained. In the shock-wave region, however, the results of the viscous-flow computations showed closer agreement with the experimental data.

Chyu, W. J.↗

Calculation of Unsteady Transonic Flow Over an Airfoil

An implicit finite-difference solver for either the Euler equations or the "thin-layer" Navier-Stokes equations was used to calculate a transonic flow over the NACA 64A010 airfoil pitching about its one-quarter chord. An unsteady automatic grid-generation procedure that will improve significantly the computational efficiency of various unsteady flow problems is described. The calculated results for both inviscid and viscous flows at Mach number 0.8 over the airfoil oscillating with reduced frequency referenced to one-half chord, 0.2, are compared with experimental data measured in the Ames 11 x 11 ft Transonic Wind Tunnel. Nonlinear, unsteady effects of the flow on the surface pressure variations, shock-wave excursions, and overall airloads are examined. Good agreements between the results of computations and experiments were obtained. In the shock-wave region, however, the results of the viscous-flow computations showed closer agreement with the experimental data.

Chyu, W. J.↗

High Efficiency Centrifugal Compressor for Rotorcraft Applications

The report "High Efficiency Centrifugal Compressor for Rotorcraft Applications" documents the work conducted at UTRC under the NRA Contract NNC08CB03C, with cost share 2/3 NASA, and 1/3 UTRC, that has been extended to 4.5 years. The purpose of this effort was to identify key technical barriers to advancing the state-of-the-art of small centrifugal compressor stages; to delineate the measurements required to provide insight into the flow physics of the technical barriers; to design, fabricate, install, and test a state-of-the-art research compressor that is representative of the rear stage of an axial-centrifugal aero-engine; and to acquire detailed aerodynamic performance and research quality data to clarify flow physics and to establish detailed data sets for future application. The design activity centered on meeting the goal set outlined in the NASA solicitation-the design target was to increase efficiency at higher work factor, while also reducing the maximum diameter of the stage. To fit within the existing Small Engine Components Test Facility at NASA Glenn Research Center (GRC) and to facilitate component re-use, certain key design parameters were fixed by UTRC, including impeller tip diameter, impeller rotational speed, and impeller inlet hub and shroud radii. This report describes the design effort of the High Efficiency Centrifugal Compressor stage (HECC) and delineation of measurements, fabrication of the compressor, and the initial tests that were performed. A new High-Efficiency Centrifugal Compressor stage with a very challenging reduction in radius ratio was successfully designed, fabricated and installed at GRC. The testing was successful, with no mechanical problems and the running clearances were achieved without impeller rubs. Overall, measured pressure ratio of 4.68, work factor of 0.81, and at design exit corrected flow rate of 3 lbm/s met the target requirements. Polytropic efficiency of 85.5 percent and stall margin of 7.5 percent were measured at design flow rate and speed. The measured efficiency and stall margin were lower than pre-test CFD predictions by 2.4 percentage points (pt) and 4.5 pt, respectively. Initial impressions from the experimental data indicated that the loss in the efficiency and stall margin can be attributed to a design shortfall in the impeller. However, detailed investigation of experimental data and post-test CFD simulations of higher fidelity than pre-test CFD, and in particular the unsteady CFD simulations and the assessment with a wider range of turbulence models, have indicated that the loss in efficiency is most likely due to the impact of unfavorable unsteady impeller/diffuser interactions induced by diffuser vanes, an impeller/diffuser corrected flow-rate mismatch (and associated incidence levels), and, potentially, flow separation in the radial-to-axial bend. An experimental program with a vaneless diffuser is recommended to evaluate this observation. A subsequent redesign of the diffuser (and the radial-to-axial bend) is also recommended. The diffuser needs to be redesigned to eliminate the mismatching of the impeller and the diffuser, targeting a slightly higher flow capacity. Furthermore, diffuser vanes need to be adjusted to align the incidence angles, to optimize the splitter vane location (both radially and circumferentially), and to minimize the unsteady interactions with the impeller. The radial-to-axial bend needs to be redesigned to eliminate, or at least minimize, the flow separation at the inner wall, and its impact on the flow in the diffuser upstream. Lessons were also learned in terms of CFD methodology and the importance of unsteady CFD simulations for centrifugal compressors was highlighted. Inconsistencies in the implementation of a widely used two-equation turbulence model were identified and corrections are recommended. It was also observed that unsteady simulations for centrifugal compressors require significantly longer integration times than what is current practice in industry.

Gorazd Medic↗

High Efficiency Centrifugal Compressor for Rotorcraft Applications

The report "High Efficiency Centrifugal Compressor for Rotorcraft Applications" documents the work conducted at UTRC under the NRA Contract NNC08CB03C, with cost share 2/3 NASA, and 1/3 UTRC, that has been extended to 4.5 years. The purpose of this effort was to identify key technical barriers to advancing the state-of-the-art of small centrifugal compressor stages; to delineate the measurements required to provide insight into the flow physics of the technical barriers; to design, fabricate, install, and test a state-of-the-art research compressor that is representative of the rear stage of an axial-centrifugal aero-engine; and to acquire detailed aerodynamic performance and research quality data to clarify flow physics and to establish detailed data sets for future application. The design activity centered on meeting the goal set outlined in the NASA solicitation-the design target was to increase efficiency at higher work factor, while also reducing the maximum diameter of the stage. To fit within the existing Small Engine Components Test Facility at NASA Glenn Research Center (GRC) and to facilitate component re-use, certain key design parameters were fixed by UTRC, including impeller tip diameter, impeller rotational speed, and impeller inlet hub and shroud radii. This report describes the design effort of the High Efficiency Centrifugal Compressor stage (HECC) and delineation of measurements, fabrication of the compressor, and the initial tests that were performed. A new High-Efficiency Centrifugal Compressor stage with a very challenging reduction in radius ratio was successfully designed, fabricated and installed at GRC. The testing was successful, with no mechanical problems and the running clearances were achieved without impeller rubs. Overall, measured pressure ratio of 4.68, work factor of 0.81, and at design exit corrected flow rate of 3 lbm/s met the target requirements. Polytropic efficiency of 85.5 percent and stall margin of 7.5 percent were measured at design flow rate and speed. The measured efficiency and stall margin were lower than pre-test CFD predictions by 2.4 percentage points (pt) and 4.5 pt, respectively. Initial impressions from the experimental data indicated that the loss in the efficiency and stall margin can be attributed to a design shortfall in the impeller. However, detailed investigation of experimental data and post-test CFD simulations of higher fidelity than pre-test CFD, and in particular the unsteady CFD simulations and the assessment with a wider range of turbulence models, have indicated that the loss in efficiency is most likely due to the impact of unfavorable unsteady impeller/diffuser interactions induced by diffuser vanes, an impeller/diffuser corrected flow-rate mismatch (and associated incidence levels), and, potentially, flow separation in the radial-to-axial bend. An experimental program with a vaneless diffuser is recommended to evaluate this observation. A subsequent redesign of the diffuser (and the radial-to-axial bend) is also recommended. The diffuser needs to be redesigned to eliminate the mismatching of the impeller and the diffuser, targeting a slightly higher flow capacity. Furthermore, diffuser vanes need to be adjusted to align the incidence angles, to optimize the splitter vane location (both radially and circumferentially), and to minimize the unsteady interactions with the impeller. The radial-to-axial bend needs to be redesigned to eliminate, or at least minimize, the flow separation at the inner wall, and its impact on the flow in the diffuser upstream. Lessons were also learned in terms of CFD methodology and the importance of unsteady CFD simulations for centrifugal compressors was highlighted. Inconsistencies in the implementation of a widely used two-equation turbulence model were identified and corrections are recommended. It was also observed that unsteady simulations for centrifugal compressors require significantly longer integration times than what is current practice in industry.

Gorazd Medic↗

High Efficiency Centrifugal Compressor for Rotorcraft Applications

The report "High Efficiency Centrifugal Compressor for Rotorcraft Applications" documents the work conducted at UTRC under the NRA Contract NNC08CB03C, with cost share 2/3 NASA, and 1/3 UTRC, that has been extended to 4.5 years. The purpose of this effort was to identify key technical barriers to advancing the state-of-the-art of small centrifugal compressor stages; to delineate the measurements required to provide insight into the flow physics of the technical barriers; to design, fabricate, install, and test a state-of-the-art research compressor that is representative of the rear stage of an axial-centrifugal aero-engine; and to acquire detailed aerodynamic performance and research quality data to clarify flow physics and to establish detailed data sets for future application. The design activity centered on meeting the goal set outlined in the NASA solicitation-the design target was to increase efficiency at higher work factor, while also reducing the maximum diameter of the stage. To fit within the existing Small Engine Components Test Facility at NASA Glenn Research Center (GRC) and to facilitate component re-use, certain key design parameters were fixed by UTRC, including impeller tip diameter, impeller rotational speed, and impeller inlet hub and shroud radii. This report describes the design effort of the High Efficiency Centrifugal Compressor stage (HECC) and delineation of measurements, fabrication of the compressor, and the initial tests that were performed. A new High-Efficiency Centrifugal Compressor stage with a very challenging reduction in radius ratio was successfully designed, fabricated and installed at GRC. The testing was successful, with no mechanical problems and the running clearances were achieved without impeller rubs. Overall, measured pressure ratio of 4.68, work factor of 0.81, and at design exit corrected flow rate of 3 lbm/s met the target requirements. Polytropic efficiency of 85.5 percent and stall margin of 7.5 percent were measured at design flow rate and speed. The measured efficiency and stall margin were lower than pre-test CFD predictions by 2.4 percentage points (pt) and 4.5 pt, respectively. Initial impressions from the experimental data indicated that the loss in the efficiency and stall margin can be attributed to a design shortfall in the impeller. However, detailed investigation of experimental data and post-test CFD simulations of higher fidelity than pre-test CFD, and in particular the unsteady CFD simulations and the assessment with a wider range of turbulence models, have indicated that the loss in efficiency is most likely due to the impact of unfavorable unsteady impeller/diffuser interactions induced by diffuser vanes, an impeller/diffuser corrected flow-rate mismatch (and associated incidence levels), and, potentially, flow separation in the radial-to-axial bend. An experimental program with a vaneless diffuser is recommended to evaluate this observation. A subsequent redesign of the diffuser (and the radial-to-axial bend) is also recommended. The diffuser needs to be redesigned to eliminate the mismatching of the impeller and the diffuser, targeting a slightly higher flow capacity. Furthermore, diffuser vanes need to be adjusted to align the incidence angles, to optimize the splitter vane location (both radially and circumferentially), and to minimize the unsteady interactions with the impeller. The radial-to-axial bend needs to be redesigned to eliminate, or at least minimize, the flow separation at the inner wall, and its impact on the flow in the diffuser upstream. Lessons were also learned in terms of CFD methodology and the importance of unsteady CFD simulations for centrifugal compressors was highlighted. Inconsistencies in the implementation of a widely used two-equation turbulence model were identified and corrections are recommended. It was also observed that unsteady simulations for centrifugal compressors require significantly longer integration times than what is current practice in industry.

Centrifugal compressor↗

Investigation of the collision line broadening problem as applicable to the NASA Optical Plume Anomaly Detection (OPAD) system, phase 1

As a final report for phase 1 of the project, the researchers are submitting to the Tennessee Tech Office of Research the following two papers (reprinted in this report): 'Collision Line Broadening Effects on Spectrometric Data from the Optical Plume Anomaly System (OPAD),' presented at the 30th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 27-29 June 1994, and 'Calculation of Collision Cross Sections for Atomic Line Broadening in the Plume of the Space Shuttle Main Engine (SSME),' presented at the IEEE Southeastcon '95, 26-29 March 1995. These papers fully state the problem and the progress made up to the end of NASA Fiscal Year 1994. The NASA OPAD system was devised to predict concentrations of anomalous species in the plume of the Space Shuttle Main Engine (SSME) through analysis of spectrometric data. The self absorption of the radiation of these plume anomalies is highly dependent on the line shape of the atomic transition of interest. The Collision Line Broadening paper discusses the methods used to predict line shapes of atomic transitions in the environment of a rocket plume. The Voigt profile is used as the line shape factor since both Doppler and collisional line broadening are significant. Methods used to determine the collisional cross sections are discussed and the results are given and compared with experimental data. These collisional cross sections are then incorporated into the current self absorbing radiative model and the predicted spectrum is compared to actual spectral data collected from the Stennis Space Center Diagnostic Test Facility rocket engine. The second paper included in this report investigates an analytical method for determining the cross sections for collision line broadening by molecular perturbers, using effective central force interaction potentials. These cross sections are determined for several atomic species with H2, one of the principal constituents of the SSME plume environment, and compared with experimental data.

Dean, Timothy C.↗

Calibration of Axisymmetric and Quasi-1D Solvers for High Enthalpy Nozzles

The proposed paper will present a numerical investigation of the flow characteristics and boundary layer development in the nozzles of high enthalpy shock tunnel facilities used for hypersonic propulsion testing. The computed flow will be validated against existing experimental data. Pitot pressure data obtained at the entrance of the test cabin will be used to validate the numerical simulations. It is necessary to accurately model the facility nozzles in order to characterize the test article flow conditions. Initially the axisymmetric nozzle flow will be computed using a Navier Stokes solver for a range of reservoir conditions. The calculated solutions will be compared and calibrated against available experimental data from the DLR HEG piston-driven shock tunnel and the 16-inch shock tunnel at NASA Ames Research Center. The Reynolds number is assumed to be high enough at the throat that the boundary layer flow is assumed turbulent at this point downstream. The real gas affects will be examined. In high Mach number facilities the boundary layer is thick. Attempts will be made to correlate the boundary layer displacement thickness. The displacement thickness correlation will be used to calibrate the quasi-1D codes NENZF and LSENS in order to provide fast and efficient tools of characterizing the facility nozzles. The calibrated quasi-1D codes will be implemented to study the effects of chemistry and the flow condition variations at the test section due to small variations in the driver gas conditions.

Papadopoulos, P. E.↗

Molecular dynamics simulation of effects of solutes on dislocation propagation in Ni-based superalloys

Ni-based superalloys are used in the hot sections of jet turbine engines because of their high strength, stability and resistance to oxidation. The properties of these alloys can be further optimized by adding alloying elements. Therefore, a fundamental knowledge on the effect of different elements on properties of Ni-based superalloys is required. Molecular dynamics simulation could shed light here but its application is hindered by the absence of reliable and computationally cheap semi-empirical potential of the interatomic interaction for 4 and more element alloys. We will present a new Ni-Al-Cr-Nb Finnis-Sinclair (FS) potential specially designed to simulate the dislocation propagation from to  phase. In order to construct this potential, we designed a special algorithm to incorporate the data on element partitioning in the potential development procedure. For example, it is known from experiment, that Cr is mostly present in the gamma phase. Figure 1 shows a snapshot obtained after equilibration of the model of the Ni68Al17Cr15 alloy at T=1000 K using the hybrid Monte-Carlo (MC)/molecular dynamics (MD) simulation with the developed semi-empirical potential. One can clearly see that the Cr partitioning is in agreement with the experimental data. We will discuss the developed algorithm to incorporate the solute partition data in details. Using the developed semi-empirical potential, we first investigated the effect of anti-site defects in the  phase on the single dislocation propagation. It was found that the dislocation velocity increases with the increasing of the anti-site defect concentration. This effect was attributed to smaller number of Al-Al pairs forming during the dislocation migration in the presence of the anti-site defects. Next, we investigated the effect of Nb on the dislocation pair propagation in the Kolbe mechanism. It was found that the addition of Nb leads to considerable decrease in the dislocation propagation rate. This is in agreement with the experimental data on the effect of Nb on the creep resistance of the Ni-based superalloys. We will discuss the origin of this effect.

Mikhail I. Mendelev↗