Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study
T Shi, S Lyu, Z Su, Y Wang, X Qiu, D Sun… - Journal of Applied …, 2023 - pubs.aip.org
Short-range order can be developed in multi-principal element alloys and influences the
point defect behavior due to the large variation of the local chemical environment. The effect
of short-range order on vacancy and interstitial formation energy and migration behavior
was studied in body-centered cubic multi-principal element alloy NbZrTi by first-principles
calculations. Two short-range order structures created by density functional theory and
Monte Carlo method at 500 and 800 K were compared with the structure of random solid …
point defect behavior due to the large variation of the local chemical environment. The effect
of short-range order on vacancy and interstitial formation energy and migration behavior
was studied in body-centered cubic multi-principal element alloy NbZrTi by first-principles
calculations. Two short-range order structures created by density functional theory and
Monte Carlo method at 500 and 800 K were compared with the structure of random solid …
Spatial Heterogeneity of Point Defect Properties in Refractory Multi-Principal Element Alloy with Short-Range Order: A First-Principles Study
T Shi, S Lyu, Y Wang, X Qiu, D Sun, Y Xin, W Li… - Yunpeng and Qiu, Xi … - papers.ssrn.com
The short-range order is inherently present in the multi-principal element alloys and has a
profound impact on the defect behaviour. The effect of short-range order on vacancy and
interstitial formation and migration was studied in body-centered cubic multi-principal
element alloy NbZrTi by first-principles calculations. Two short-range order structures
created by density functional theory and Monte Carlo method at 500 K and 800 K were
compared with the random solid solution structure. Both vacancy and interstitial formation …
profound impact on the defect behaviour. The effect of short-range order on vacancy and
interstitial formation and migration was studied in body-centered cubic multi-principal
element alloy NbZrTi by first-principles calculations. Two short-range order structures
created by density functional theory and Monte Carlo method at 500 K and 800 K were
compared with the random solid solution structure. Both vacancy and interstitial formation …
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