Thermodynamic equations of state(EOS)for crystalline solids describe material behaviors under changes in pressure,volume,entropy and temperature,making them fundamental to scientific research in a wide range of fields...Thermodynamic equations of state(EOS)for crystalline solids describe material behaviors under changes in pressure,volume,entropy and temperature,making them fundamental to scientific research in a wide range of fields including geophysics,energy storage and development of novel materials.Despite over a century of theoretical development and experimental testing of energy–volume(E–V)EOS for solids,there is still a lack of consensus with regard to which equation is indeed optimal,as well as to what metric is most appropriate for making this judgment.In this study,several metrics were used to evaluate quality of fit for 8 different EOS across 87 elements and over 100 compounds which appear in the literature.Our findings do not indicate a clear“best”EOS,but we identify three which consistently perform well relative to the rest of the set.Furthermore,we find that for the aggregate data set,the RMSrD is not strongly correlated with the nature of the compound,e.g.,whether it is a metal,insulator,or semiconductor,nor the bulk modulus for any of the EOS,indicating that a single equation can be used across a broad range of classes of materials.展开更多
基金Intellectually led by the Center for Next Generation Materials by Design,an Energy Frontier Research Center funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences under Awards DE-AC02-05CH11231 and DE-AC36-089028308.
文摘Thermodynamic equations of state(EOS)for crystalline solids describe material behaviors under changes in pressure,volume,entropy and temperature,making them fundamental to scientific research in a wide range of fields including geophysics,energy storage and development of novel materials.Despite over a century of theoretical development and experimental testing of energy–volume(E–V)EOS for solids,there is still a lack of consensus with regard to which equation is indeed optimal,as well as to what metric is most appropriate for making this judgment.In this study,several metrics were used to evaluate quality of fit for 8 different EOS across 87 elements and over 100 compounds which appear in the literature.Our findings do not indicate a clear“best”EOS,but we identify three which consistently perform well relative to the rest of the set.Furthermore,we find that for the aggregate data set,the RMSrD is not strongly correlated with the nature of the compound,e.g.,whether it is a metal,insulator,or semiconductor,nor the bulk modulus for any of the EOS,indicating that a single equation can be used across a broad range of classes of materials.
