DOI: 10.5281/zenodo.14220614
title: Phase & Property Data for the NbCrVWZr Alloy System

description: General Information

This dataset contains a comprehensive collection of properties, compositions, and phase predictions for alloys from a simplicial grid sampling of the NbCrVWZr quinary alloy system with a spacing of 0.05 mole fraction. The dataset is structured to facilitate analysis of predicted material properties and phase stability for corresponding alloy compositions. Each row corresponds to a unique alloy composition.

Column Descriptions





umap0, umap1:2D coordinates obtained from Uniform Manifold Approximation and Projection (UMAP), used for dimensionality reduction and visualizing the high-dimensional alloy composition space.




Nb, Cr, V, W, Zr:Elemental mole fractions for Niobium (Nb), Chromium (Cr), Vanadium (V), Tungsten (W), and Zirconium (Zr) in the alloy




PROP LT (K):Liquidus temperature (LT) in Kelvin computed by ThermoCalc




PROP ST (K):Solidus temperature (ST) in Kelvin computed by ThermoCalc




PROP 500C CTE (1/K), PROP 1000C CTE (1/K), PROP 1500C CTE (1/K):Coefficients of thermal expansion (CTE) at 500°C, 1000°C, and 1500°C, reported in reciprocal Kelvin




EQ 1273K THCD (W/mK), EQ 1523K THCD (W/mK), etc.:Thermal conductivity (THCD) in W/(m·K) computed during equilibrium calculations by ThermoCalc at various temperatures (e.g., 1273K, 1523K).




EQ 1273K Density (g/cc), EQ 1523K Density (g/cc), etc.:Density in g/cm³ computed during equilibrium calculations by ThermoCalc at the respective temperatures.




EQ 1273K MAX BCC, EQ 1273K SUM BCC, etc.:



MAX BCC: Mole fraction of the most abundant body-centered cubic (BCC) phase predicted for the alloy at the specified temperature, predicted with ThermoCalc

SUM BCC: Total mole fraction of all BCC phases predicted at the specified temperature, predicted with ThermoCalc





EQ 2/3*ST THCD (W/mK), EQ 2/3*ST Density (g/cc):Thermal conductivity and density computed at two-thirds of the ThermoCalc-predicted solidus temperature.




Pugh_Ratio_PRIOR:Rule of mixture estimate of Pugh's ratio (ratio of bulk modulus to shear modulus)




YS 1000C PRIOR, YS 1500C PRIOR:Yield strength (YS) at 1000°C and 1500°C, predicted using the strength model by Maresca and Curtin


Single BCC:Indicates whether a single BCC phase is predicted (1 for yes, 0 for no) from below Scheil ST down to 1000°C



SCHEIL ST, SCHEIL LT:



SCHEIL ST: Solidus temperature derived from Scheil-Gulliver solidification simulations

SCHEIL LT: Liquidus temperature derived from Scheil-Gulliver solidification simulations





Kou Criteria, Kou Criteria Normalized:Values related to the Kou criteria, which predict susceptibility to solidification cracking. Predicted with ThermoCalc Scheil simulations.




SCHEIL BCC_B2, SCHEIL BCC_B2#2, SCHEIL MAX BCC:



MAX BCC: Fraction of the most abundant BCC phase predicted from Scheil simulations

BCC_B2: Prediction of the ordered BCC (B2) phase fraction from Scheil simulations

SCHEIL BCC_B2#2:



This refers to a secondary BCC structure predicted by ThermoCalc during the solidification process using Scheil simulation

The #2 suffix indicates that this is not the primary BCC phase but another distinct composition set, potentially representing A miscibility gap within the BCC phase







composition_string:A string representation of the alloy composition




Creep Merit:



Creep merit index, computed at 2000 degrees Celcius, with units of second per square meter [s m^-2]





25/500/1000/1300/1500/2000 Min Creep [VG/NH/CB/PL5] [1/s]:



Minimum creep rates at various temperatures (in Celcius), measured in strain per second [1/s]

VG: Viscous Glide (Jaswon-Cottrell) creep model

NH: Nabarro-Herring creep model

CB: Coble creep model

PL5: Power-law creep with n=5