Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Unravelling the materials genome
T2 - Symmetry relationships in alloy properties
AU - Toda-Caraballo, Isaac
AU - Galindo-Nava, Enrique I.
AU - Rivera-Díaz-Del-Castillo, Pedro E.J.
PY - 2013/6/25
Y1 - 2013/6/25
N2 - Metals and alloys have been indispensable for technological progress, but only a fraction of the possible ternary systems (combinations of three elements) is known. Statistical inference methods combined with physical models are presented to discover new systems of enhanced properties. It is demonstrated that properties originating from atomic-level interactions can be described employing a linear regression analysis, but properties incorporating microstructural and thermal history effects require a balance between physical and statistical modelling. In spite of this, there is a remarkable degree of symmetry among all properties, and by employing a principal components analysis it is shown that ten properties essential to engineering can be described well in a three dimensional space. This will aid in the discovery of novel alloying systems.
AB - Metals and alloys have been indispensable for technological progress, but only a fraction of the possible ternary systems (combinations of three elements) is known. Statistical inference methods combined with physical models are presented to discover new systems of enhanced properties. It is demonstrated that properties originating from atomic-level interactions can be described employing a linear regression analysis, but properties incorporating microstructural and thermal history effects require a balance between physical and statistical modelling. In spite of this, there is a remarkable degree of symmetry among all properties, and by employing a principal components analysis it is shown that ten properties essential to engineering can be described well in a three dimensional space. This will aid in the discovery of novel alloying systems.
KW - Alloy design
KW - Ashby diagrams
KW - Kocks-Mecking theory
KW - Principal component analysis
KW - Property prediction
KW - Thermostatistical model
U2 - 10.1016/j.jallcom.2013.02.148
DO - 10.1016/j.jallcom.2013.02.148
M3 - Journal article
AN - SCOPUS:84875947941
VL - 566
SP - 217
EP - 228
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
ER -