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57 (2017),

ISIJ International,

No. 12 Vol. 57 (2017), No. 12, pp. 2229–2236

driven Model Selection Approach

1) Graduate School of Materials Engineering, The University of Tokyo, 7-3-1 Bunkyo, Hongo, Tokyo, 113-8656 Japan.

2) Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo, 153-0041

Japan.

3) Graduate School of Frontier Science, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba, 277-8651 Japan.

(Received on April 13, 2017; accepted on August 2, 2017)

Four different information criteria, which are widely used for model selection problems, are applied to

reveal the explanatory variables for phase transformation temperatures of steels, austenitise temperature

(Ac3) and martensite-start temperature (Ms). Using existing datasets for CCT diagram for various steels,

the predictive equations for these critical temperatures are derived. A number of empirical equations have

been proposed to enable efficient prediction of the the Ac3 and Ms temperatures of steels. However, the

key parameters in those equations are usually chosen based on researchers’ trials and errors. In this study,

the performance of the information criteria is evaluated first using a simulated dataset mimicking the

characteristics of those for the Ac3 and the Ms temperatures. Then the criteria are applied to the experi-

mental data obtained from two different sources. The key parameters are chosen for the Ac3 and Ms

temperatures and the derived equations are found to be in better agreement with experimental data than

the previous empirical equations. Thus, it was clarified that the methods can be applied to automatically

discover the hidden mechanism from complex multi-dimensional datasets of steels’ chemical composition.

KEY WORDS: steel; martensite start temperature; Ac3 temperature; modeling; model selection criterion;

AIC; ABIC; BIC; cross validation.

1. Introduction

tional multivariate regression analysis. Accordingly, several

Due to the importance of phase transformations and data-driven approaches have been introduced. For instance,

heat treatments on the mechanical properties of steels, a a Bayesian neural network has been introduced to establish

large number of studies have been conducted to clarify the predictive models for Ac3 by Vermeulen et al.8) and Ms

effect of various alloying elements on phase transformation by Sourmail and Garcia-Mateo,9) and it was demonstrated

temperatures, such as the martensite-start temperature (Ms) that this new data-driven approach enables both automatic

and austenite transformation temperature (Ac3). Therefore, model selection and provides superior estimation of those

various empirical models have been proposed and the most transformation temperatures.

commonly used equations among those are listed in Table Although the neural network approach does provide a

1.1–7) All these equations were derived by the multivariate good estimation, it does not allow the explicit separation of

regression analysis using large experimental datasets com- different roles of alloying elements. Of course, it is possible

posed of several tens or hundreds of steels with various to incorporate the effect of each alloying elements from

chemical compositions. the output of the neural networks to a series of controlled

However, the key parameters in these equations, which inputs. However, from an engineering point of view, the

are considered to have notable effects on the phase trans- explicit correlation is usually more important, so the previ-

formation temperatures, were selected mostly from the ous empirical regression models are still widely used.10,11)

insight of the experienced researchers. As a result, there Recently, another data-driven approach called as data

are several disagreements on how alloying elements affect driven model selection has been increasingly introduced to

phase transformation temperatures. For instance, the terms solve the physical problems. The data-driven model selec-

corresponding to the effect of carbon on Ac3 are totally tion is a method where the model most suitable for a given

different between equations by Andrews and Hougardy.1,2) dataset is selected based on the information criteria. There

For reliable prediction, therefore, determination of the exist several information criteria, such as Akaike informa-

key parameters is the most important process, which tion criterion (AIC) by Akaike,12) Bayesian information cri-

terion (BIC) by Schwarz,13) Akaike’s Bayesian information

* Corresponding author: E-mail: ho_heok_kim@metall.t.u-tokyo.ac.jp criterion (ABIC) by Akaike,14) and cross-validation (CV).15)

DOI: http://dx.doi.org/10.2355/isijinternational.ISIJINT-2017-212 Some of application of the methods in materials engineering

ISIJ International, Vol. 57 (2017), No. 12

Table 1. A summary of the past equations for Ac3 and Ms temperature based on chemical composition of steels.

Ac3 temperature

Proposed by Equation

Andrews (1965) Ac3(°C) = 910 −203C1/2 + 44.7Si −15.2Ni +31.5Mo +104.4V+13.1W

Hougardy (1984) Ac3(°C) = 902 −255C +19Si −11Mn − 5Cr +13Mo −20Ni + 55V

Ac 3(°C) = 912 − 370C − 27.4Mn + 27.3Si − 6.35Cr − 32.7Ni + 95.2V +190Ti + 72Al + 65.6Nb + 5.57W + 332S + 276P + 485N

Kasatkin et al. (1984) −900B +16.2CMn + 32.3CSi +15.4CCr + 48CNi + 4.32SiCr −17.3SiMo +18.6SiNi + 4.8MnNi + 40.5MoV+174C2

+ 2.46Mn2 − 6.86Si2 + 0.322Cr 2 +9.9Mo2 +1.24Ni2 − 60.2V2

Trzaska and Dobrza ski (2007) Ac3(°C) = 973 −224.5C1/2 −17Mn +34Si −14Ni + 21.6Mo + 41.8V −20Cu

Ms temperature

Proposed by Equation

Payson and Savage (1944) Ms(°C) = 489.9 −316.7C −33.3Mn −27.8C −16.7Ni −11.1(Si +Mo +W)

Grange and Stewart (1946) Ms(°C) = 537.8 −361.1C −38.9(Mn +Cr) −19.4Ni −27.8Mo

Andrews (Linear, 1965) Ms(°C) = 539 − 423C −30.4Mn −17.7Ni −12.1Cr −7.5Mo

Andrews (Non linear, 1965) Ms(°C) = 512 − 453C −16.9Ni +15Cr − 9.5Mo + 217C2 −71.5CMn − 67.6CCr

Wang et al. (2000) Ms(°C) = 545 − 470.4C −3.96Si −37.7Mn −21.5Cr +38.9Mo

area are as follows: Al-Rubaie et al.16) used AIC to select Suppose each observation is generated independently, then

the model for fatigue crack growth rate, and Cockayne and the likelihood function of the entire data, p(y|x, θ), can be

van de Walle17) obtained a cluster expansion model for the represented by

CaZr1 − xTixO3 solid solution by applying CV. N

All of these criteria can be used to select the best model p ( y|x,θ ) = ∏ p ( yn |x,θ )

n =1

suitable for a given dataset, but difference in their assump-

tion may lead to different performance under different 1 1 N

.... (2)

∑ ( yn − θ x )

2

= exp − 2 .

circumstances, such as the amount of data and the kinds of N

2s

model to be selected. Therefore, a comprehensive under- ( 2π s )

2 2 n =1

standing of the behavior of each model selection criterion where N represents the number of data. The model param-

is needed when applying it to a specific problem. eters that maximize the likelihood are chosen for the given

In this paper, AIC, BIC, ABIC, and CV are first briefly data. This is to maximize the agreement of the candidate

explained, and then the performance of each model selection model with the observations, and this method is known as

criterion evaluated using a simulated dataset considering the maximum likelihood estimation (MLE). With MLE, the

characteristics of the databases of Ac3 and Ms temperatures. maximum likelihood L̂ is written as

Finally, the criteria are applied to determine the key param-

1

( ) ∑ ( yn − θˆ x )

N

eters for the Ac3 and Ms temperatures using two kinds of 1 2

Lˆ = p y|x,θˆ = exp − 2 ... (3)

data sources: one is exactly same dataset used by Andrews1)

( 2π s )

N

2 2 2s n =1

and the other from the CCT database for steels provided by

the NIMS Materials Database (MatNavi).18) where θˆ is a parameter determined by the least-squares

method. In other words, the probability of a model with

the optimized parameters for given data can be calculated

2. Likelihood Function and Model Selection Criteria

by MLE.

This section presents a brief review of the basis of typical

model selection criteria. 2.2. Model Selection Criteria

Simply comparing candidate models with the maximum

2.1. Likelihood Function likelihood may lead to an overfitting problem. This occurs

In many scientific studies, the objective is to find the when a model is too complex such as having too many

underlying relationship that yields the data. This problem parameters relative to the observation data. Then the model

usually leads to the evaluation of a set of candidate models. describes error or noise instead of the underlying relation-

In such a problem, a likelihood is used to estimate the prob- ship. This problem can be explained from Fig. 1(a). A

ability of a model for given observations. Assuming that simple model cannot describe given data precisely and also

each observation yn includes Gaussian noise in a model and gives a poor prediction. When the complexity is moderate,

parameters, the likelihood of yn is given by Eq. (1), where the model fits both the given data and new observations

x, θ, and s indicate the input data, the parameters, and the successfully. A more complex model, on the other hand,

standard deviation of noise, respectively. describes the given data perfectly but fails to predict new

observations. As shown in Fig. 1(b), the disagreement of

1 1 2 a model with given data, which is usually represented as

p ( yn |x,θ ) = exp − 2 ( yn − θ x ) ....... (1)

2π s 2

2 s training error, decreases as a model becomes more complex.

However, the prediction error of the model with unseen data

ISIJ International, Vol. 57 (2017), No. 12

is high when the model is too simple or complex and low Finally, we consider cross-validation (CV) which is a

when the complexity is moderate. Therefore, MLE, which technique for assessing how well the analysis will general-

estimates how well a model fits the observations, should not ize an independent dataset.15) The calculation procedure

be used as the only indicator when choosing the best model. is illustrated in Fig. 2. In the calculation, a part of data is

For this reason, a variety of methods have been suggested used for analysis (training dataset) and the remainder for

which include a penalty term to MLE to consider the model validation (validation dataset). The goal of cross-validation

complexity. is to avoid overfitting problems by verifying a model with

Akaike1) proposed the AIC based on information theory. the validation dataset. In particular, in leave-one-out cross

It estimates a relative quality of a given model measuring validation (LOOCV) only one datum is used as a validation

the Kullback Leibler distance. It also provides an estimate set and the remaining data are used as a training set. Regard-

of the information loss when a model is used to express a ing these criteria, a model with a lower AIC, BIC, ABIC,

data-generating process. In this way, it evaluates both the or CV is preferred.

goodness of fit and the complexity of a model. The AIC is

defined as Eq. (4), which evaluates the model fitting with

3. Validation of Each Criterion Using Toy Model

the term −2lnL̂ and penalizes the model complexity with the

term 2 k where k is the number of parameters. 3.1. Setting of Toy Models

First, to demonstrate the effectiveness of each criterion

AIC = −2lnLˆ + 2 k ........................... (4) in the feature and model selection problem, the following

The BIC is a criterion for model selection among a simple linear combination model is considered:

finite set of models and was developed by Schwarz.13) 10

The equation for the probability of a model for given data Model #1 : y = ∑ f ( x ) + w,

was derived by the Laplace approximation. It balances the i =1 .................... (9)

increase in the likelihood with the term calculated from the

number of parameters (k) and the number of data (N).

(

f ( x ) = xiθi , w ~ N 0, σ 2

)

where y, xi, f(x), w, and θi are the observations, input data,

BIC = −2lnLˆ + kln ( N ) ....................... (5) underlying relationship, noise, and parameters, respectively.

Next, Akaike’s Bayesian information criterion (ABIC) The input data are distributed uniformly within a range

proposed by Akaike14) is considered. With the assumption between 0 and 1, and the noise is given by a zero mean

that the noise in data follows a Gaussian distribution and normal distribution with standard deviation σ. An overview

the prior follows a uniform distribution, the probability of a of the toy model is listed in Table 2. Only five out of 10

model for given data can be expressed as Eq. (6) inputs are designed to actually have an effect on the output.

1 1 By varying the standard deviation σ from 1 to 10, 50 to 800

ABIC = − µ T Λ−1 µ + 2 yT y combinations of input data and the output observations are

2 2s

............ (6) randomly generated to observe the trend of model selection

n−k 1

+

2

(

log 2π s 2 − log ( Λ )

2

) result with increasing number of data. The parameters for

two cross terms of input data (a9 for x1 * x7 , a10 for x2 * x8 )

where are also considered. The whole procedure is repeated 100

times to evaluate the performance of each criterion.

( ) ................................ (7)

−1

Λ = xx T Additionally, zero data are inserted into the input data

with different ratios to investigate the effect of blank data on

µ = ( xx ) xy. .............................. (8)

−1

T

the model selection procedure. The zero data are randomly

The first three terms estimate how well a model is fitted to inserted in the input data and their fraction of each param-

the data and the last term is a penalty for the model com- eter is increased from 33% to 99%. The following simple

plexity. linear combination model is considered:

Model #1 and their portion of including zero data.

Parameter a1 a2 a3 a4 a5 a6 a7 a8 a9 a10

Fig. 1. Schematic plot of the input, the observation and the mod-

els with different complexity (a) and the training and pre- Value 3 0 7 0 11 0 15 0 19 0

diction errors as the model complexity increases are repre-

% of zero data 10 10 30 30 50 50 70 70 70–80 70–80

sented (b).

ISIJ International, Vol. 57 (2017), No. 12

20

and are all excluded, the result is counted as successful. For

Model # 2 : y = ∑ f ( x ) + w,

i =1

.......... (10) example, Fig. 3(a) plots the model selection result with dif-

ferent number of data (N) for the AIC. When the noise level

(

f ( x ) = xiθi , w ~ N 0, σ 2 ) is 1, AIC succeeds 39 times out of 100 trials with 50 data,

The overview of the parameter and the fraction of zero data and 54 times with 800 data. All four criteria have a common

is listed in Table 3. trend that the frequency of selecting true model decreases as

the noise level increases. Also, when there are more data,

3.2. Simulation Result for Toy Model the true model is more likely to be found. It is natural that

Figure 3 illustrates the frequency of selecting the true if there is much more noise and less data, it becomes more

relationship for each criterion with Model #1 under differ- difficult to find the true underlying relationship.

ent numbers of data and noise levels. In this analysis, if θ1, Among the four criteria, the BIC shows the best perfor-

θ3, θ5, θ7, and θ9 are all selected and θ2, θ4, θ6, θ8, and θ10 mance in terms of true model selection problems with a

probability of 70% of finding the true model with the largest

dataset in the entire range of noise levels. With small data-

sets, it still chooses the true model in 70% of cases when

there is little noise.

The frequency of finding the true model was lowest with

the AIC and CV and was less than 60% even with a large

dataset. With small dataset, the frequency of finding the

true model was less than 50%. In addition to their poor

performances, the trend of their performances appears to

be similar. It was proved by Stone19) that the calculation

processes of the AIC and CV are equivalent in terms of the

case of linear model selection. Therefore, both criteria can

be treated as the same method in this linear case.

Furthermore, the frequency of features chosen as a work-

ing parameter was also evaluated to investigate the model

Fig. 3. The frequency of choosing the true model by each crite-

selection performance from the viewpoint of feature selec-

rion. The figure (a), (b), (c) and (d) respectively show the

result by AIC, BIC, ABIC and CV. tion with Model #1, and the result is plotted in Fig. 4. This

Fig. 4. The result of parameter selection by each criterion. The y axis indicates the times that each parameter is chosen

as a key parameter by each model selection criterion with different noise level (the x axis) and number of data (n)

when the calculation is repeated 100 times.

Table 3. An overview of the values of the parameters of the Model #2 and their portion of including zero data.

Parameter a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20

Value 0 0 0 0 0 5 5 5 5 5 10 10 10 10 10 20 20 20 20 20

% of zero data 33 66 77 88 99 33 66 77 88 99 33 66 77 88 99 33 66 77 88 99

ISIJ International, Vol. 57 (2017), No. 12

figure shows how frequently each parameter is estimated as is decreased with increasing noise. The trend of the result

a necessary feature by the four methods for various numbers changes slightly until the fraction of zero data becomes

of data and noise levels. The result shows that parameters 88%. However, with little information, the key parameters

with lower values and including larger percentages of zero were barely chosen when the standard deviation of noise is

data, which are shown in Table 2 tend to be excluded as the higher than 5. This result suggests that zero data has no con-

noise level increases. This suggests that such parameters are siderable effect on the model selection as far as the quality

considered unnecessary because they are buried in noise. of input data is good and the noise level is sufficiently low.

Among the four criteria, the BIC recorded the highest ratio

of finding the true key parameters (a1, a3, a5, a7 and a9) and

4. Derivation of Working Parameters of Ac3 and Ms

excluding the unnecessary ones. The ABIC is not an effec-

Temperatures of Steels Using Existing Datasets

tive method with small datasets but it showed improved

performance with a large number of datasets. The AIC and 4.1. Datasets Used to Derive Equations for Ac3 and Ms

CV produced almost the same results. From the viewpoints Temperatures

of both true model selection and feature selection, the BIC Two sets of data are used to find working parameters

method showed the best performance. for the Ac3 and Ms temperatures. The first dataset is from

In addition, Fig. 5 shows the effect of zero data on model various sources in Andrews’ paper1), which include high

selection result using the BIC with Model #2. Each chart carbon contents and low contents of alloying elements. The

indicates the fraction of success for the various fractions second dataset is provided by NIMS Materials Database

of zero data, noise in data, and value of parameters. When (MatNavi),18) which covers lower carbon contents and higher

there is no zero data and the number of data is 100, the contents of alloying elements than those of the sources used

parameter of 20 is chosen 100% in all noise range. As the by Andrews. An overview of the data and the distribution of

value of the parameter is decreased, the fraction of success important elements in both databases are listed in Table 4

Fig. 5. The model selection result with different zero data ratio. It shows that there is no big difference of the results

until when the% of zero data is 88.

Table 4. The chemical composition and the minimum to maximum range of the data used to derive predictive equations

for Ac3 and Ms temperatures. Upper and lower values in the table indicate maximum and minimum content of

each alloying element.

Data No. of

C Si Mn Ni Cr Cu Mo V Ti Nb B P S Al N W As

source data

0.11/ 0.06/ 0.04/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/

Andrews 155 – – –

0.95 1.78 1.98 5.00 4.48 0.91 1.02 0.7 0.05 0.06 0.06 0.10 4.1 0.07

Ac3

0.03/ 0.01/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/

NIMS 198 – –

0.4 1.76 1.98 9.33 9.04 0.92 1.32 0.56 0.03 0.18 0.02 0.19 0.14 0.1 0.01

0.11/ 0.11/ 0.04/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/

Andrews 243 – – – – –

0.58 1.89 4.87 5.04 4.61 0.91 5.4 0.7 0.05 0.04 8.88 0.07

Ms

0.02/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/ 0/

NIMS 258 – –

0.94 1.76 2.05 9.11 9.04 1.1 1.66 0.56 0.1 0.18 0.02 0.19 0.04 0.1 0.01

ISIJ International, Vol. 57 (2017), No. 12

In this study, the data used by Andrews are analyzed

and the results are compared with the equation obtained by

Andrews. Then, both sets of data are employed to derive

new equations.

First, the four criteria are applied to the datasets used by

Andrews. In this way, the determination of the key param-

eter by the researcher and the data-driven approach can be

compared. The following linear combination models includ- Fig. 6. Chemical composition ranges of major alloying elements

ing lower and higher-order terms of carbon are considered: in Andrews and NIMS data sets.

1 1

Ac3 ( °C ) = 910 + a1C 3 + a2C 2 + a3C + a4C 2

+ a5 Si + a6 Mn + a7 Ni + a8Cr + a9Cu .... (11) conducted. The model selection results are compared with the

+ a10 Mo + a11V + a12Ti + a13 P + a14 S equations derived by Andrews and are listed in Table 5. The

results for each criterion are similar to the equation defined

+ a15 Al + a16W + a17 As by Andrews. However, Andrews failed to include terms for

1 1 titanium, sulfur, aluminum, and arsenic. This is because the

Ms ( °C ) = 539 + a1C 3 + a2C 2 + a3C + a4C 2 amount of these elements were less than 0.1 wt% in the

+ a5 Si + a6 Mn + + a7 Ni + a8Cr + a9Cu ... (12) steels used in his study, which made it difficult to discover

their effects on the Ac3 and Ms temperatures. The result for

+ a10 Mo + a11V + a12Ti + a13 P + a14 S

the ABIC appears to be different from the others in that it

+ a15 Al + a16W + a17 As. includes many parameters that are determined to be unnec-

The symbol of each element in Eqs. (11), (12) represents essary in the other methods. Considering that the number of

its chemical composition in steels in wt%. In many equa- samples is only 155, the method using the ABIC is likely

tions for Ac3, the carbon term is often expressed in the to overfit the data, as indicated above using the toy model.

form of a linear term or square-root term. For example,

Hougardy2) derived his equation using a linear form. On the 4.4.2. Ms Temperature

other hand, Andrews1) assumed that the Ac3 temperature is It is clear from Table 5 that the terms for manganese,

proportional to the square root of the carbon content. For nickel, and chromium, which are considered important in

this reason, the basic model for the Ac3 and Ms temperatures the Andrews’ equation, are also in every equation obtained

in the present paper includes all the possible series of carbon from the criteria. The results for Ms temperature, how-

found in the literature. ever, are considerably different from those of Andrews in

the selection of terms concerning the carbon content. The

4.3. Model Selection Using Both Andrews’ and NIMS Andrews’ equation and the equation obtained by CV include

Datasets only the linear term listed in Table 5. However, the other

Next, we applied each criterion to the combined dataset of criteria have all carbon terms indicating that the carbon con-

Andrews and NIMS. In this analysis, the linear combination tent does not monotonously affect the Ms temperature. In

models also include cross terms between carbon and strong addition, molybdenum, which is included in the Andrews’

carbide-forming elements such as chromium, vanadium, equation does not appear in the equations obtained by the

titanium, manganese, and molybdenum: AIC, BIC, and ABIC. It is because molybdenum’s actual

1 1 effect on Ms temperature is not greater than the noise level;

Ac3 ( °C ) = 910 + a1C 3 + a2C 2 + a3C + a4C 2 therefore, its effect is buried by noise in data.

+ a5 Si + a6 Mn + a7 Ni + a8Cr + a9Cu These results clearly indicate that the data-driven approach

+ a10 Mo + a11V + a12Ti + a13 P + a14 S ... (13) can efficiently find the working parameters without the

experience and knowledge of experts, such as Andrews,

+ a15 Al + a16W + a17 As + a18CCr

simply by collecting a large number of existing datasets.

+ a19CMo + a20CTi + a21CMn + a22CV Note that Andrews selected working parameters in accor-

dance with the knowledge obtained from his experiments,

1 1 in which the chemical composition of each alloying element

Ms ( °C ) = 539 + a1C 3 + a2C 2 + a3C + a4 C 2 was systematically controlled.1)

+ a5 Si + a6 Mn + a7 Ni + a8Cr + a9Cu

4.5. Model Selection Result Using Both Andrews and

+ a10 Mo + a11V + a12Ti + a13 P + a14 S ... (14)

NIMS Datasets

+ a15 Al + a16W + a17 As + a18CCr 4.5.1. Ac3 Temperature

+ a19CMo + a20CTi + a21CMn + a22CV . The equations for the Ac3 temperature based on the chem-

ical composition are estimated using the same procedure as

4.4. Model Selection Result with the Andrews’ Dataset that for the toy model. Each criterion selects different fea-

4.4.1. Ac3 Temperature tures as shown in Table 6. Carbon, silicon, and nickel are

The same procedure as that used for the toy model was included in all the Ac3 equations. From the data-driven meth-

ISIJ International, Vol. 57 (2017), No. 12

Table 5. The comparison of coefficients of the Andrews’ equations for Ac3 and Ms with the results derived by each cri-

terion. The same data which Andrews collected were used for the model selection calculation.

Andrews

910 0 −203 0 0 44.7 0 −15.2 0 0 31.5 104.4 0 0 0 0 13.1 0

(1965)

AIC 910 0 −191 0 0 35 0 −15 0 0 29 98 673 0 −281 231 14 0

Ac3

BIC 910 0 −198 0 0 33 0 −15 0 0 29 102 772 0 0 0 0 14

ABIC 910 123 −434 203 −112 35 0 −15 0 −12 29 97 700 64 −297 234 14 28

CV 910 0 −191 0 0 35 0 −15 0 0 29 98 673 0 −281 231 14 0

Andrews

539 0 0 −423 0 0 −30.4 −17.7 −12.1 0 38.9 0 0 0 0 0 0 0

(1965)

AIC 539 −4 758 8 491 −6 014 2 252 0 −25 −14 −11 34 0 0 0 336 −438 0 5 −343

Ms

BIC 539 −4 925 8 832 −6 301 2 401 0 −26 −15 −10 0 0 0 0 0 0 0 0 −248

ABIC 539 −4 914 8 771 −6 195 2 316 0 −25 −14 −11 33 0 30 0 319 −438 0 0 −342

CV 539 0 0 −394 0 −9 −34 −18 −16 0 −9 19 0 0 0 0 4 −262

Table 6. The equations for Ac3 and Ms temperatures derived from the combined data. The total 353 Ac3 temperature

data (155 from Andrews and 198 from NIMS) and 501 Ms temperature (243 from Andrews and 258 from

NIMS) are used for the model selection calculation.

Model

Constant C1/3 C1/2 C C2 Si Mn Ni Cr Cu Mo V Ti P S Al W As CCr CMo CTi CMn CV

Selection

AIC 910 1 282 −2 664 1 985 −1 003 29 −22 −16 0 0 20 0 732 182 0 −149 19 139 0 0 0 0 165

BIC 910 0 −161 0 0 27 −27 −16 0 0 0 0 1 078 0 0 0 25 0 0 108 0 0 0

Ac3

ABIC 910 1 301 −2 629 1 850 −912 30 −28 −17 1 0 0 0 1 069 208 −127 −158 21 131 0 85 −982 27 110

CV 910 1 393 −2 826 2 020 −964 29 −24 −17 0 0 0 0 724 258 0 0 26 129 0 111 0 0 0

AIC 539 −985 1 722 −1 525 512 0 −32 −14 −5 17 0 −123 0 202 −446 −206 6 −363 −30 −18 0 0 352

BIC 539 −954 1 663 −1 513 535 0 −32 −14 −5 0 0 0 0 0 0 −211 6 −304 −26 0 0 0 0

Ms

ABIC 539 −993 1 738 −1 537 517 0 −33 −14 −5 17 0 −121 271 203 −445 −205 6 −363 −30 −18 −3 865 0 348

CV 539 −985 1 722 −1 525 512 0 −32 −14 −5 17 0 −123 0 202 −446 −206 6 −363 −30 −18 0 0 352

ods, molybdenum, which is a well-known carbide-forming between the experimental and the estimated Ac3. This result

element, turned out to be a working parameter appearing in suggests that some of the Ac3 temperatures in the data might

a cross term instead of a linear term, as in Andrews’ equa- be confused with the Acm temperatures, which is difficult to

tion. This can be explained from the austenite area of the distinguish simply from the dilatometric analysis commonly

steel. Figure 7(a) illustrates the area where only austenite used to determine Ac3 temperatures.

phase exists. Its lower left line and lower right line indicate The derived equations are found to be in good agreement

the Ac3 line and Acm line, respectively. The Ac3 line of the with experimental data as shown in Fig. 8. The root mean

Fe–C–Mo system based on the equation derived by BIC, square error (RMSE) of the previously reported equations

and the Ac3 and Acm lines of the same system derived using (Figs. 8(a), 8(b)) are as high as 39, while those of newly

the thermodynamic calculation software, Thermo-Calc, are derived equations (Figs. 8(c)–8(f)) are about 30.

plotted in Fig. 7(b). The Ac3 line for 0 wt% molybdenum

estimated using the equation derived by BIC corresponds 4.5.2. Ms Temperature

well with that derived from the thermodynamic calcula- The equations for the Ms temperature were derived in

tion. It is clear from the thermodynamic calculation that, as the same way as for the Ac3 temperature estimation. The

the content of molybdenum increases, cementite becomes newly derived equations and the past results by Andrews1)

stable and the Acm line goes up. The regression equation and Payson and Savage5) both indicate that carbon, man-

actually tracing the behavior of Acm line instead of Ac3 for ganese, nickel, and chromium are key elements for the Ms

the increased molybdenum content. In order to verify this, temperature. In addition, the cross term between carbon and

the Ac3 and the Acm temperatures were calculated from the chromium, which is included in one of Andrews’ equations,

chemical composition of 353 experimental Ac3 data with is also found in all four data-driven equations. To clarify the

Thermocalc software. The estimated Acm of 14 out of 353 reason why these cross terms are chosen, further research

data were found to be higher than the estimated Ac3. In is required. It is shown in Fig. 9 that the Ms temperatures

addition, the differences between the experimental Ac3 and estimated by these equations show better agreement with

the estimated Acm of above 14 data were smaller than those the observation data than the previously reported equations.

ISIJ International, Vol. 57 (2017), No. 12

Fig. 7. The austenite area of the Fe–C steel by Thermocalc (a) and

The Ac3 and Acm lines of the Fe–C–Mo steel drawn with

Thermocalc and based on the BIC result for Andrews and

NIMS data (b).

peratures derived by past researchers (a and b) and model

selection criterions (c, d, e and f).

difficult to derive because of the high dimensionality of the

material’s dataset. These results suggest that the model selec-

tion method can successfully be applied to other problems

involving feature and working-parameter selection, such as

the problem estimating fatigue and creep lifetime.

REFERENCES

1) K. W. Andrews: J. Iron Steel Inst., 203 (1965), 721.

Fig. 8. Comparison of the experimental and estimated Ac3 tem- 2) H. P. Hougardy: Werkstoffkunde Stahl, Band 1: Grundlagen, Springer/

peratures by past researchers (a and b) and model selection Verlag Stahleisen, Düsseldorf, (1984), 229.

criterions (c, d, e and f). 3) O. G. Kasatkin, B. B. Vinokur and V. L. Pilyushenko: Met. Sci. Heat

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The results suggested that they could find meaningful Zwaag: Ironmaking Steelmaking, 23 (1996), 433.

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Among the four criteria, the BIC method showed the best 10) E. J. Seo, L. Cho and B. C. De Cooman: Metall. Mater. Trans. A, 46

(2015), 27.

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used by Andrews1) and that provided by NIMS to derive pre- 13) G. Schwarz: Ann. Stat., 6 (1978), 461.

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ing the model selection criteria to the datasets collected from 15) C. E. Rasmussen and C. Williams: Gaussian Processes for Machine

Learning, The MIT Press, Cambridge, (2006), 105.

these sources, it was demonstrated that the key parameters, 16) K. S. Al-Rubaie, E. K. L. Barroso and L. B. Godefroid: Int. J.

traditionally chosen by skilled researchers on the basis of sys- Fatigue, 28 (2006), 934.

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In addition, simply by integrating the data obtained using index_en.html, (accessed 2015-04-10).

various randomly selected conditions, the derived equations 19) M. Stone: J. R. Stat. Soc. Ser. B, 39 (1974), 44.

not only show improved agreement with the experimental

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