경원ENC


MedeA Property Packages

MedeA는 전자 상태 계산 결과를 바탕으로 물성평가 도구를 이용해 격자 진동, 탄성, 열전도 및 점성 등의 물성을 평가 할 수 있습니다.

MedeA는 계산을 위해 필요한 파라메타값과 요구되어지는 구조에 대한 정보를 관리하며, JobServer를 통해 결과를 안전하게 관리할 수 있습니다.


MedeA - MT

MedeA MT: 재료의 기계적 안정성 평가

MedeA MT 모듈은 결정과 다결정 재료 모두의 기계적 및 열역학적 성질을 효율적으로 계산합니다.

Key Benefits of MT:
  • 핵심이 되는 기계적 특성을 예측
  • 기계적 안정성 분석을 수행
  • 유한 온도에서의 열역학적 성질 추정
Properties from MT module:
  • 탄성계수(in GPa) : Elastic coefficients (in GPa) with estimation of numerical uncertainty
  • 탄성 계수 행렬 : Stability analysis of crystals through the eigenvalues of the elastic coefficient matrix
  • Bulk, shear, and Young’s modulus with poly- crystalline averaging (Voigt, Reuss, Hill)
  • Velocity of sound
  • Debye temperature
  • Temperature dependent heat capacity within Debye model
  • Estimation of vibrational enthalpy, entropy, free energy, and zero-point energy and thermal expansion coefficients
Required MedeA modules
  • Core MedeA environment
  • MedeA-VASP 4.6or 5.2
  • Job Server and Task Servers

Datasheet : MedeA MT Mechanical/Thermal datasheet


MedeA-Phonon

MedeA Phonon: 재료의 온도 의존성 진동 특성 평가

Phonon 모듈은 고체, 표면, 계면, 분자와 클러스터 등의 온도 의존성 진동 특성을 계산합니다.

Key Benefits of Phonon
  • 유한 온도에서 system을 설명
  • 넓은 온도 범위에서의 재료의 거동을 예측
  • heat capacity, enthalpy, entropy 와 free energy 계산
Properties from Phonon module
  • Phonon dispersions
  • Phonon density of states
  • Zero point energy
  • Vibrational part of heat capacity as a function of temperature
  • Vibrational enthalpy, entropy, and free energy as a function of temperature
  • Symmetry analysis of vibrational modes at the center of the Brillouin zone with classification in IR active, Raman active and silent modes
Required MedeA modules
  • Basic MedeA environment
    -MedeA VASP 4.6 or VASP 5.2
  • MedeA Phonon
  • Job Server and Task Servers

Datasheet : MedeA MT MedeA Phonon 2.6


Fermi

Electronic Analysis (Fermi)

The Electronic Analysis (Fermi) 모듈은 고체의 전자구조와 관련된 특성인 Fermi surface와 3D 렌더링을 계산한다.

Properties from Fermi module
  • Three-dimensional rendering of the Fermi surface
  • Effective masses and electron velocities (each band, high-symmetry points)
  • Interactive analysis of effective masses and electron velocities ( each band, any point)
  • Change of the above properties upon shift of Fermi level: doping
Required MedeA modules
  • Core MedeA environment MedeA
  • VASP 4.6 or 5.2
  • Job Server and Task Servers

Datasheet : Fermi_Overview_v251.pdf


Combi(Combinatorial Spreadsheet)

Combinatorial Spreadsheet

콤비 모듈은 신규 재료 설계시 반복적인 유사한 계산을 spreadsheet 형식으로 구성하여 계산하도록 하는 매우 편리한 도구입니다.
이 모듈을 통해 서로 다른 구조의 조합 집합의 바인딩 에너지 또는 자기모멘트와 같은 속성을 계산할 수 있습니다.

Results from Combi
  • Spreadsheet with system name, composition, and computed parameters
  • Simple export of MedeA spreadsheet to Excel
Required MedeA modules
  • Basic MedeA environment
  • MedeA VASP 4.6 or 5.2
  • Job Server and Task Servers

Datasheet : Combi_Overview_v251.pdf


PrediBond

Predibond™

특정 타켓 원자와 그들의 결합 강도에 따라 자료이 범위를 순위화 합니다. PrediBond는 IFP Energies nouvelles, formerly French Petroleum Institute 와 Materials Design의 공동 노력의 결과로 얻어 졌으며, 접근 방법이 특허화 되어 있습니다.: volcano-curve는 촉매 활성도 vs PrediBond™ 를 통해 계산한 결합 강도를 그래프화 한것입니다.

Results from PrediBondTM
  • Spreadsheet with system name, composition, and computed parameters for a list of candidate materials
  • Ranking of candidate materials according to bond strength
  • Simple export of MedeA spreadsheet to Excel
Required MedeA modules
  • Core MedeA environment
  • MedeA VASP 4.6 or 5.2
  • Job Server and Task Servers
    Note : License of PrediBondTM entitles the user to use the patented algorithm [4]

Datasheet : Predibond Overview v2.5.1


Thermal conductivity

MedeA Thermal Conductivity

Before scientists and engineers had today’s computing power, coupled with the advances in forcefield simulation techniques, it was not possible to routinely model thermal conductivity. Our Thermal Conductivity module takes advantage of the power of the LAMMPS forcefield engine, combined with our expertise in both forcefields and simulations. With MedeA Thermal Conductivity, you can explore the effects of interfaces (Kapitza resistance), impurities, isotopic purity, and nanostructure on the thermal conductivity of your systems.

Key Benefits of MedeA Thermal Conductivity:
  • Handles all computational details, letting you focus on the science
  • Allows you to easily set up complex calculations with our powerful flowchart interface, and recall them later to either rerun or to edit before running again
  • Provides an automatic analysis including fitting of results
  • Validates data based on graphs, fitting errors and all intermediate results through convenient web interface
  • Works with the JobServer and TaskServer to run your calculations on the appropriate hardware, centralizing the results
  • Integrates with MedeA Forcefield for advanced forcefield handling and assignment
Reverse non-equilibrium methods (RNEMD), applicable to all systems
  • Requires elongated cells in the direction of conduction.
  • Higher conductivities, which arise from longer phonon mean free path lengths, require correspondingly longer cells.
  • The effect of the cell cross section must be examined
  • Transfer rate of heat must be optimized, requiring some user intervention.
Equilibrium molecular dynamics (EMD) Green-Kubo method for systems with no atomic charges
  • Requires moderate system sizes
  • Length of simulation depends on the thermal conductivity: higher conductivities require longer simulation times
  • Reasonable approximation for systems with small atomic charges, such as hydrocarbons, many semiconductor alloys, etc.
  • More automated than RNEMD methods.

Compatible with any forcefield handled by MedeA Forcefield

Required MedeA modules
  • Core MedeA environment
  • MedeA Forcefield
  • MedeA LAMMPS
  • Job Server and Task Servers

Datasheet : MedeA Thermal Conductivity datasheet.pdf


Viscosity

MedeA Viscosity

Take advantage of the power of the LAMMPS forcefield engine, combined with our expertise in both forcefields and simulations, to calculate the viscosity of pure fluids or of mixtures. MedeA Viscosity is based on the MedeA LAMMPS module, a breakthrough in computational materials science. In addition to the capabilities in MedeA LAMMPS, it adds focused capabilities for the calculation of the viscosity through either equilibrium molecular dynamics (EMD) methods or nonequilibrium molecular dynamics (NMED) approaches.

Key Benefits of MedeA Viscosity:
  • Handles the complexity of calculating the viscosity in LAMMPS, letting you focus on the science.
  • Allows you to easily set up complex calculations with our powerful flowchart interface, and recall them later to either rerun or to edit before running again. See MedeA LAMMPS for more details.
  • Provides automatic analysis of the viscosity with graphs and fitting of the results, the numerical value of the viscosity, and statistical error bars.
  • Validates calculations through graphs and all intermediate results through a convenient web interface
  • Works with the JobServer and TaskServer to run your calculations on the appropriate hardware, centralizing the results
  • Integrates with MedeA Forcefield for advanced forcefield handling and assignment
Equilibrium molecular dynamics (EMD) Green-Kubo method for all systems
  • Requires moderate boxes of fluid
  • Length of simulation required depends on viscosity: the higher the viscosity the longer the calculation needed
  • Typical fluids with viscosities ~1 cP require 5-20 ns simulation time
Reverse nonequilibrium methods (RNEMD) for all systems
  • Requires elongated and sometimes large boxes of fluids
  • Calculation time may be less than EMD methods; however, the optimal box cross section and momentum transfer rate must be determined, requiring more user intervention.
  • Compatible with any forcefield handled by MedeA Forcefield
Required MedeA modules
  • Core MedeA environment
  • MedeA Forcefield
  • MedeA LAMMPS
  • Job Server and Task Servers

Datasheet : MedeA Viscosity datasheet.pdf