TY - JOUR
T1 - Integrating computational and experimental thermodynamics of refractory materials at high temperature
AU - Hong, Qi Jun
AU - van de Walle, Axel
AU - Ushakov, Sergey V.
AU - Navrotsky, Alexandra
N1 - Publisher Copyright:
© 2022 Elsevier Ltd
PY - 2022/12
Y1 - 2022/12
N2 - We develop new computational and experimental methods to determine materials properties at high temperature, such as melting temperature, heat of fusion, heat capacity, and lattice constant. From density functional theory, we construct the small-size coexistence method and the SLUSCHI package to compute the properties accurately, as well as to fully automate the computation process. From experiment, we build experimental approaches, including ultra-high-temperature Drop-n-Catch (DnC) calorimetry and synchrotron X-ray diffraction on solid laser-heated aerodynamically levitated samples. Employing deep learning techniques, we build an ensemble graph-neural-networks model that predicts materials properties in milliseconds. The simultaneous development of computational and experimental approaches allows us to integrate these methods and the data generated by them.
AB - We develop new computational and experimental methods to determine materials properties at high temperature, such as melting temperature, heat of fusion, heat capacity, and lattice constant. From density functional theory, we construct the small-size coexistence method and the SLUSCHI package to compute the properties accurately, as well as to fully automate the computation process. From experiment, we build experimental approaches, including ultra-high-temperature Drop-n-Catch (DnC) calorimetry and synchrotron X-ray diffraction on solid laser-heated aerodynamically levitated samples. Employing deep learning techniques, we build an ensemble graph-neural-networks model that predicts materials properties in milliseconds. The simultaneous development of computational and experimental approaches allows us to integrate these methods and the data generated by them.
KW - Density functional theory
KW - Experiment
KW - Machine learning
KW - Melting
UR - http://www.scopus.com/inward/record.url?scp=85142736646&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85142736646&partnerID=8YFLogxK
U2 - 10.1016/j.calphad.2022.102500
DO - 10.1016/j.calphad.2022.102500
M3 - Article
AN - SCOPUS:85142736646
SN - 0364-5916
VL - 79
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
M1 - 102500
ER -