magpie.attributes.generators.composition

Class YangOmegaAttributeGenerator

java.lang.Object

magpie.attributes.generators.BaseAttributeGenerator

magpie.attributes.generators.composition.YangOmegaAttributeGenerator

All Implemented Interfaces:

java.io.Serializable, Citable, Commandable, Options

public class YangOmegaAttributeGenerator
extends BaseAttributeGenerator
implements Citable

Compute the Ω and δ parameters developed by Yang and Zhang. These parameters are based on the liquid formation enthalpy and atomic sizes of elements, respectively, and were originally developed to predict whether a metal alloy will form a solid solution or bulk metallic glass.

Ω is derived from the melting temperature, ideal mixing entropy, and regular solution solution interaction parameter (Ω_i,j) predicted by the Miedema model for binary liquids. Specifically, it is computed using the relationship:

Ω=TmΔSmix/|ΔHmix|

where T_m is the composition-weighted average of the melting temperature, ΔS_mix is the ideal solution entropy, and ΔH_mix is the mixing enthalpy. The mixing enthalpy is computed using the Miedema mixing enthalpies tabulated by Takeuchi and Inoue, where:

ΔHmix=&Epsilion;Ωi,jcicj

and Ω_i,j = 4 * ΔH_mix.

δ is related to the polydispersity of atomic sizes, and is computed using the relationship:

$\delta =({\rm E}c$_i(1-r_i/r_average)²)^1/2

where r_i is the atomic size. Here, we use the atomic radii compiled by Miracle et al. rather than those compiled by Kittel, as in the original work

Usage: *No options*

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
YangOmegaAttributeGenerator()

Method Summary

Modifier and Type	Method and Description
void	addAttributes(Dataset data) Generate new attributes for a dataset.
java.util.List<org.apache.commons.lang3.tuple.Pair<java.lang.String,Citation>>	getCitations() Return a list of citations for this object and any underlying objects.
java.lang.String	printDescription(boolean htmlFormat) Print out description of attributes.
java.lang.String	printUsage() Print out required format for options.
void	setOptions(java.util.List<java.lang.Object> Options) Set any options for this object.

Methods inherited from class magpie.attributes.generators.BaseAttributeGenerator

runCommand

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

YangOmegaAttributeGenerator

public YangOmegaAttributeGenerator()

Method Detail

setOptions

public void setOptions(java.util.List<java.lang.Object> Options)
                throws java.lang.Exception

Description copied from interface: Options

Set any options for this object. If parsing the options fails, return an Exception with the usage as its message.

Specified by:

setOptions in interface Options

Parameters:

Options - Array of options as Objects - can be null

Throws:

java.lang.Exception - if problem with inputs

printUsage

public java.lang.String printUsage()

Description copied from interface: Options

Print out required format for options. For consistency, should start with "Usage: ".

Specified by:

printUsage in interface Options

Returns:

Usage for this function

addAttributes

public void addAttributes(Dataset data)
                   throws java.lang.Exception

Description copied from class: BaseAttributeGenerator

Generate new attributes for a dataset. This operation must both add the new attribute names to the dataset and new values to each entry.

Specified by:

addAttributes in class BaseAttributeGenerator

Parameters:

data - Dataset to be added to

Throws:

java.lang.Exception

See Also:

Dataset.addAttribute(java.lang.String, double[])

printDescription

public java.lang.String printDescription(boolean htmlFormat)

Description copied from class: BaseAttributeGenerator

Print out description of attributes.

Implementation Notes

Format should look like

[Full Name of generator]: (Number of attributes) Text description of what these attributes are

For HTML format, omit the ":".

Specified by:

printDescription in class BaseAttributeGenerator

Parameters:

htmlFormat - Whether to print in HTML format

Returns:

Description of the attributes

getCitations

public java.util.List<org.apache.commons.lang3.tuple.Pair<java.lang.String,Citation>> getCitations()

Description copied from interface: Citable

Return a list of citations for this object and any underlying objects.

Specified by:

getCitations in interface Citable

Returns:

List of pairs: [Reason for Citation], [Citation]