Modeling Precipitate Microstructure Evolution in Alloys with First-Principles Energetic Information

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

10.26434/chemrxiv.5773968.v1 ◽

2018 ◽

Cited By ~ 1

Author(s):

Daniel Lambrecht ◽

Eric Berquist

Keyword(s):

First Principles ◽

Linear Response ◽

Building Blocks ◽

Field Method ◽

Response Property ◽

Response Properties ◽

Consistent Field ◽

Molecular Building Blocks ◽

Self Consistent ◽

Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Download Full-text

Clear evidence for element partitioning effects in a Ti–6Al–4V alloy by the first-principles phase field method

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab7ad5 ◽

2020 ◽

Vol 32 (26) ◽

pp. 264001

Author(s):

T N Pham ◽

K Ohno ◽

R Sahara ◽

R Kuwahara ◽

S Bhattacharyya

Keyword(s):

Phase Field ◽

First Principles ◽

Field Method ◽

Phase Field Method ◽

Element Partitioning

Download Full-text

First Principles Calculations Using Linear Response Theory for Ferroelectrics.

10.21236/ada300323 ◽

1995 ◽

Author(s):

Henry Krakauer

Keyword(s):

First Principles ◽

Linear Response ◽

Linear Response Theory ◽

First Principles Calculations ◽

Response Theory

Download Full-text

Towards the First-Principles Investigation of Ordering Dynamics

Materials Science Forum ◽

10.4028/www.scientific.net/msf.475-479.3075 ◽

2005 ◽

Vol 475-479 ◽

pp. 3075-3080 ◽

Cited By ~ 5

Author(s):

Tetsuo Mohri ◽

Munekazu Ohno ◽

Ying Chen

Keyword(s):

First Principles ◽

Coarse Graining ◽

Cluster Variation Method ◽

Field Method ◽

Energy Functional ◽

First Principles Calculation ◽

Phase Field Method ◽

Variation Method ◽

Gradient Energy ◽

Cluster Variation

Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L10-disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted.

Download Full-text

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

10.26434/chemrxiv.5773968 ◽

2018 ◽

Author(s):

Daniel Lambrecht ◽

Eric Berquist

Keyword(s):

First Principles ◽

Linear Response ◽

Building Blocks ◽

Field Method ◽

Response Property ◽

Response Properties ◽

Consistent Field ◽

Molecular Building Blocks ◽

Self Consistent ◽

Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Download Full-text