TY - JOUR
T1 - Connecting microscopic structure and macroscopic mechanical properties of structural materials from first-principles
AU - Lu, Guanghong
AU - Zhang, Lei
PY - 2012/12
Y1 - 2012/12
N2 - Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material, which is a key factor that needs to be considered in design of such kind of material. Via the quantum mechanics first-principles calculations, one can gain structure, elastic constant, energetics, and stress of selected material system, based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials. This can be done either directly or in combination with the empirical criterions. This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.
AB - Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material, which is a key factor that needs to be considered in design of such kind of material. Via the quantum mechanics first-principles calculations, one can gain structure, elastic constant, energetics, and stress of selected material system, based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials. This can be done either directly or in combination with the empirical criterions. This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.
KW - first-principles
KW - mechanical properties
KW - microscopic structure
KW - structural material
UR - http://www.scopus.com/inward/record.url?scp=84876846737&partnerID=8YFLogxK
U2 - 10.1007/s11433-012-4951-y
DO - 10.1007/s11433-012-4951-y
M3 - Review article
AN - SCOPUS:84876846737
SN - 1674-7348
VL - 55
SP - 2305
EP - 2315
JO - Science China: Physics, Mechanics and Astronomy
JF - Science China: Physics, Mechanics and Astronomy
IS - 12
ER -